# Search results of SQL query from the Crystallography Open Database
# Date and time performed: 2024-10-12T06:12:00+02:00
# Query:
# SELECT data.*
# FROM
#  data JOIN jaltnames
#  ON altname = journal
# WHERE
#  (status is null or status != 'retracted') and
#  (journal_id IN (SELECT DISTINCT(journal_id) FROM jaltnames WHERE altname LIKE 'Acta crystallographica Section B, Structural science, crystal engineering and materials') AND duplicateof IS NULL AND (status is NULL OR status != 'errors') AND (method is NULL OR method != 'theoretical'))
# ORDER BY file asc
file,a,siga,b,sigb,c,sigc,alpha,sigalpha,beta,sigbeta,gamma,siggamma,vol,sigvol,celltemp,sigcelltemp,diffrtemp,sigdiffrtemp,cellpressure,sigcellpressure,diffrpressure,sigdiffrpressure,thermalhist,pressurehist,compoundsource,nel,sg,sgHall,sgNumber,commonname,chemname,mineral,formula,calcformula,cellformula,Z,Zprime,acce_code,authors,title,journal,year,volume,issue,firstpage,lastpage,doi,method,radiation,wavelength,radType,radSymbol,Rall,Robs,Rref,wRall,wRobs,wRref,RFsqd,RI,gofall,gofobs,gofgt,gofref,duplicateof,optimal,status,flags,svnrevision,date,time,onhold
"1000028","8.875","0.001","8.875","0.001","8.875","0.001","90","","90","","90","","699","0.1","","","","","","","","","","","","5","P -4 3 n","P -4n 2 3","218","","Tetrasodium trialuminium tris(silicate) chloride","Sodalite","- Al6 Cl2 Na8 O24 Si6 -","- Al6 Cl2 Na8 O24 Si6 -","- Al6 Cl2 Na8 O24 Si6 -","1","0.0416667","","Hassan, I.; Grundy, H. D.","The Crystal Structures of Sodalite-Group Minerals","Acta Crystallographica, Section B: Structural Science","1984","40","1","6","13","10.1107/s0108768184001683","","","","","","0.017","","","","","","","","","","","","","","","has coordinates","203897","2020-10-21","18:00:00",""
"1000039","15.263","0.003","15.263","0.003","15.263","0.003","90","","90","","90","","3555.7","","","","","","","","","","","","","3","P a -3","-P 2ac 2ab 3","205","","Calcium cyclo-hexaaluminate","","- Al6 Ca9 O18 -","- Al6 Ca9 O18 -","- Al48 Ca72 O144 -","8","0.333333","","Mondal, P; Jeffery, J W","The crystal structure of tricalcium aluminate, Ca~3~ Al~2~ O~6~","Acta Crystallographica B (24,1968-38,1982)","1975","31","","689","697","10.1107/S0567740875003639","","","","","","0.051","","","","","","","","","","","","","","","has coordinates","130149","2020-10-21","18:00:00",""
"1000040","5.588","0.005","14.61","0.02","5.38","0.005","90","","90","","90","","439.2","","","","","","","","","","","","","4","I b m 2","I 2 -2b","46","","Calcium aluminium iron oxide (2/0.6/1.4/5)","","- Al0.6 Ca2 Fe1.4 O5 -","- Al0.6 Ca2 Fe1.4 O5 -","- Al2.4 Ca8 Fe5.6 O20 -","4","0.5","","Colville, A A; Geller, S","Crystal structures of Ca~2~ Fe~1.43~ Al~0.57~ O~5~ and Ca~2~ Fe~1.28~ Al~0.72~ O~5~","Acta Crystallographica B (24,1968-38,1982)","1972","28","","3196","3200","10.1107/S0567740872007733","","","","","","0.029","","","","","","","","","","","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"1000049","5.947","0.002","5.947","0.002","8.375","0.003","90","","90","","120","","256.5","","","","","","","","","","","","","3","P 63/m m c","-P 6c 2c","194","","Potassium sulfate - high-temperature phase","","- K2 O4 S -","- K2 O3.998 S -","- K4 O7.996 S2 -","2","0.0833333","","Miyake, M; Morikawa, H; Iwai, S I","Structure Reinvestigation of the High-Temperature Form of K~2~ S O~4~","Acta Crystallographica B (24,1968-38,1982)","1980","36","","532","536","10.1107/S0567740880003779","","","","","","0.086","","","","","","","","","","","","","","","has coordinates","130149","2020-10-21","18:00:00",""
"1000051","5.487","0.001","5.487","0.001","9.156","0.003","90","","90","","120","","238.7","","","","","","","","","","","","","3","R 3 m :H","R 3 -2""","160","","Potasium nitrate - γ","","- K N O3 -","- K N O3 -","- K3 N3 O9 -","3","0.166667","","Nimmo, J. K.; Lucas, B. W.","The crystal structures of γ- and β-KNO~3~ and the α ←γ ←β phase transformations","Acta Crystallographica B (24,1968-38,1982)","1976","32","7","1968","1971","10.1107/S0567740876006894","","","","","","0.18","","","","","","","","","","","","","","","has coordinates","189448","2020-10-21","18:00:00",""
"1000058","4.4968","0.0002","4.4968","0.0002","3.1049","0.0001","90","","90","","90","","62.8","","","","","","","","","","","","Synthetic","2","P 42/m n m","","136","","Ruthenium(IV) oxide","","- O2 Ru -","- O2 Ru -","- O4 Ru2 -","2","0.125","","Bolzan A A; Fong C; Kennedy B J; Howard C J","Structural studies of rutile-type metal dioxides","Acta Crystallographica, Section B","1997","53","","373","380","","","","","","","","","","","","","","","","","","","","","","has coordinates","282067","2023-03-26","07:49:20",""
"1000060","9.429","0.002","9.636","0.002","3.591","0.001","90","","90","","90","","326.3","","","","","","","","","","","","","3","B b m m","-B 2 2b","63","","Aluminium pentaoxotitanate","","- Al2 O5 Ti -","- Al2.001 O5 Ti0.999 -","- Al8.004 O20 Ti3.996 -","4","0.25","","Morosin, B; Lynch, R W","Structure studies on Al~2~ Ti O~5~ at room temperature and at 600C","Acta Crystallographica B (24,1968-38,1982)","1972","28","","1040","1046","10.1107/S0567740872003681","","","","","","0.098","","","","","","","","","","","","","","","has coordinates","130149","2020-10-21","18:00:00",""
"1000062","4.738","0.0001","4.738","0.0001","3.1865","0.0002","90","","90","","90","","71.5","","","","","","","","","","","","","2","P 42/m n m","-P 4n 2n","136","","Tin(IV) oxide","Cassiterite","- O2 Sn -","- O2 Sn -","- O4 Sn2 -","2","0.125","","Baur, W H; Khan, A A","Rutile-Type Compounds. VI. Si O2, Ge O2 and a Comparison with other Rutile-Type Structures","Acta Crystallographica B (24,1968-38,1982)","1971","27","","2133","2139","10.1107/S0567740871005466","","","","","","0.036","","","","","","","","","","","","","","","has coordinates","130149","2020-10-21","18:00:00",""
"1000064","4.8195","0.0006","10.4788","0.0017","6.0873","0.0008","90","","90","","90","","307.4","","","","","","","","","","","","Synthetic","3","P b n m","-P 2c 2ab","62","","Iron silicate - α","Fayalite","- Fe2 O4 Si -","- Fe2 O4 Si -","- Fe8 O16 Si4 -","4","0.5","","Fujino, K.; Sasaki, S.; Takeuchi, Y.; Sadanaga, R.","X-ray Determination of Electron Distributions in Forsterite, Fayalite and Tephroite","Acta Crystallographica B (24,1968-38,1982)","1981","37","3","513","518","10.1107/S0567740881003506","","","","","","0.0255","","","","","","","","","","","","","","","has coordinates","282068","2023-03-26","10:11:44",""
"1000157","8.993","0.001","8.993","0.001","5.003","0.001","90","","90","","120","","350.4","","","","","","","","","","","","","4","P 3 2 1","P 3 2""","150","","MANGANESE SODIUM HEXAFLUOROCHROMATE(III)","","- Cr F6 Mn Na -","- Cr F6 Mn Na -","- Cr3 F18 Mn3 Na3 -","3","0.5","","Courbion, G; Jacoboni, C; de Pape, R","La structure cristalline de Na Mn Cr F~6~","Acta Crystallographica B (24,1968-38,1982)","1977","33","","1405","1408","10.1107/S0567740877006177","","","","","","0.026","","","","","","","","","","","","","","","has coordinates","130149","2020-10-21","18:00:00",""
"1000158","8.586","0.005","6.291","0.003","7.381","0.004","90","","115.46","0.07","90","","360","","","","","","","","","","","","","3","C 1 2/c 1","-C 2yc","15","","MANGANESE CATENA-PENTAFLUOROCHROMATE(III)","","- Cr F5 Mn -","- Cr F5 Mn -","- Cr4 F20 Mn4 -","4","0.5","","Ferey, G; de Pape, R; Poulain, M; Grandjean, D; Hardy, A","La structure cristalline de Mn Cr F~5~","Acta Crystallographica B (24,1968-38,1982)","1977","33","","1409","1413","10.1107/S0567740877006189","","","","","","0.062","","","","","","","","","","","","","","","has coordinates","130149","2020-10-21","18:00:00",""
"1000159","8.856","0.005","6.291","0.003","7.381","0.004","90","","115.46","0.07","90","","371.3","","","","","","","","","","","","","3","C 1 2/c 1","-C 2yc","15","","Manganese catena-pentafluorochromate(III)","","- Cr F5 Mn -","- Cr F5 Mn -","- Cr4 F20 Mn4 -","4","0.5","","Ferey, G; de Pape, R; Boucher, B","Structure magnetique du fluorure antiferromagnetique Mn Cr F~5~","Acta Crystallographica B (24,1968-38,1982)","1978","34","","1084","1091","10.1107/S0567740878004975","","","","","","","","","","","","","","","","","","","","","has coordinates","130149","2020-10-21","18:00:00",""
"1000160","8.856","0.005","6.291","0.003","7.381","0.004","90","","115.46","0.07","90","","371.3","","","","","","","","","","","","","3","C 1 2/c 1","-C 2yc","15","","Chromium manganese fluoride","","- Cr F5 Mn -","- Cr F5 Mn -","- Cr4 F20 Mn4 -","4","0.5","","Ferey, G; de Pape, R; Boucher, B","Structure cristalline du fluorure antiferromagnetique Mn Cr F~5~","Acta Crystallographica B (24,1968-38,1982)","1978","34","","1084","1091","10.1107/S0567740878004975","","","","","","","","","","","","","","","","","","","","","has coordinates","130149","2020-10-21","18:00:00",""
"1000161","7.515","0.005","5.724","0.005","11.985","0.006","90","","90","","90","","515.5","","","","","","","","","","","","","3","P n m a","-P 2ac 2n","62","","Rubidium pentafluorochromate(III)","","- Cr F5 Rb2 -","- Cr F5 Rb2 -","- Cr4 F20 Rb8 -","4","0.5","","Jacoboni, C; de Pape, R; Poulain, M; le Marouille, J Y; Grandjean, D","La structure cristalline de Rb~2~ Cr F~5~","Acta Crystallographica B (24,1968-38,1982)","1974","30","","2688","2691","10.1107/S0567740874007813","","","","","","0.064","","","","","","","","","","","","","","","has coordinates","130149","2020-10-21","18:00:00",""
"1000162","12.75","0.002","12.637","0.002","3.986","0.002","90","","90","","90","","642.2","","","","","","","","","","","","","3","P b a 2","P 2 -2ab","32","","Potassium iron fluoride (0.6/1/3)","","- F3 Fe K0.6 -","- F3 Fe K0.6 -","- F30 Fe10 K6 -","10","2.5","","Hardy, A.-M.; Hardy, A.; Ferey, G.","Structure cristalline du bronze pseudo-quadratique K~0.6~ Fe F~3~: Transition pyrochlore-quadratique pour les composes K M M'~6~","Acta Crystallographica B (24,1968-38,1982)","1973","29","8","1654","1658","10.1107/S0567740873005200","","","","","","0.107","","","","","","","","","","","","","","","has coordinates","188477","2020-10-21","18:00:00",""
"1000163","10.506","0.003","10.506","0.003","10.506","0.003","90","","90","","90","","1159.6","","","","","","","","","","","","","4","F d -3 m :2","-F 4vw 2vw 3","227","","Thallium diniobium pentaoxide fluoride","","- F Nb2 O5 Tl -","- F1.02 Nb2 O4.98 Tl -","- F8.16 Nb16 O39.84 Tl8 -","8","0.0416667","","Fourquet, J L; Jacoboni, C; de Pape, R","Localisation des ions mobiles Tl(I) dans le conducteur ionique Tl Nb~2~ O~5~ F de type pyrochlore","Acta Crystallographica B (24,1968-38,1982)","1979","35","","1570","1573","10.1107/S0567740879007159","","","","","","0.069","","","","","","","","","","","","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1000166","5.043","0.002","5.043","0.002","6.164","0.006","90","","90","","90","","156.8","","","","","","","","","","","","","3","P 4/m b m","-P 4 2ab","127","","Potassium tetrafluoroaluminate","","- Al F4 K -","- Al F4 K -","- Al2 F8 K2 -","2","0.125","","Mouet, J; Pannetier, J; Fourquet, J L","The Room-Temperature Structure of Potassium Tetrafluoroaluminate","Acta Crystallographica B (24,1968-38,1982)","1981","37","","32","34","10.1107/S0567740881002136","","","","","","0.03","","","","","","","","","","","","","","","has coordinates","130149","2020-10-21","18:00:00",""
"1000181","9.353","0.005","9.353","0.005","7.241","0.006","90","","90","","90","","633.4","","","","","","","","","","","","","5","I 4 c m","I 4 -2c","108","","Mercury(I) pentafluoroaluminate dihydrate","","- Al F5 H4 Hg2 O2 -","- Al F5 H4 Hg2 O2 -","- Al4 F20 H16 Hg8 O8 -","4","0.25","","Fourquet, J L; Plet, F; de Pape, R","The Structure of Dimercury(I) Aluminium(III) Fluoride Dihydrate","Acta Crystallographica B (24,1968-38,1982)","1981","37","","2136","2138","10.1107/S0567740881008236","","","","","","0.0365","","","","","","","","","","","","","","","has coordinates","279153","2022-11-09","14:45:27",""
"1000428","9.888","0.0001","9.888","0.0001","3.217","0.0001","90","","90","","120","","272.4","","","","","","","","","","","","","4","P 63/m","-P 6c","176","","Barium calcium indium oxide (0.86/2/6/12)","","- Ba0.86 Ca2 In6 O12 -","- Ba0.86 Ca2 In6 O12 -","- Ba0.86 Ca2 In6 O12 -","1","0.0833333","","Baldinozzi, G; Goutenoire, F; Hervieu, M; Suard, E; Grebille, D","Incommensurate modulated disorder in Ba0.85 Ca2.15 In6 O12","Acta Crystallographica B (39,1983-)","1996","52","","780","789","","","","","","","0.024","","","","","","","","","","","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"1000429","9.888","0.0001","9.888","0.0001","3.217","0.0001","90","","90","","120","","272.4","","","","","","","","","","","","","4","P 3","P 3","143","","Barium calcium indium oxide (0.83/2.10/6/12)","","- Ba0.83 Ca2.1 In6 O12 -","- Ba0.83 Ca2.1 In6 O12 -","- Ba0.83 Ca2.1 In6 O12 -","1","0.333333","","Baldinozzi, G; Goutenoire, F; Hervieu, M; Suard, E; Grebille, D","Incommensurate modulated disorder in Ba0.85 Ca2.15 In6 O12","Acta Crystallographica B (39,1983-)","1996","52","","780","789","","","","","","","0.02","","","","","","","","","","","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"1000492","7.31","0.003","7.31","0.003","7.31","0.003","57.45","0.01","57.45","0.01","57.45","0.01","260","","","","","","","","","","","","","4","R -3 m :R","-P 3* 2","166","","Dicaesium sodium phyllo-tetrafluoroaluminate","","- Al3 Cs2 F12 Na -","- Al3 Cs2 F12 Na -","- Al3 Cs2 F12 Na -","1","0.0833333","","Courbion, G; Jacoboni, C; de Pape, R","Structure cristalline de Cs2 Na Al3 F12","Acta Crystallographica B (24,1968-38,1982)","1976","32","","3190","3193","10.1107/S0567740876009928","","","","","","0.028","","","","","","","","","","","","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1001001","12.08","0.07","12.08","0.07","9.86","0.05","90","","90","","120","","1246.1","","","","","","","","","","","","","3","P -3 c 1","-P 3 2""c","165","","Dirubidium germanium tecto-octaoxotetragermanate","","- Ge4 O9 Rb2 -","- Ge4 O9 Rb2 -","- Ge24 O54 Rb12 -","6","0.5","","Goreaud, M; Raveau, B","Structure cristalline de Rb~2~ Ge~4~ O~9~ et Rb~2~ Ti Ge~3~ O~9~ de type tetragermanate et etude structurale comparee de germanates en anneaux","Acta Crystallographica B (24,1968-38,1982)","1976","32","","1536","1540","10.1107/S0567740876005724","","","","","","0.076","","","","","","","","","","","","","","","has coordinates","130149","2020-10-21","18:00:00",""
"1001002","12.19","0.05","12.19","0.05","10.14","0.08","90","","90","","120","","1304.9","","","","","","","","","","","","","4","P -3 c 1","-P 3 2""c","165","","Dirubidium titanium cyclo-trigermanate","","- Ge3 O9 Rb2 Ti -","- Ge3 O9 Rb2 Ti -","- Ge18 O54 Rb12 Ti6 -","6","0.5","","Goreaud, M; Raveau, B","Structure cristalline de Rb~2~ Ge~4~ O~9~ et Rb~2~ Ti Ge~3~ O~9~ de type tetragermanate et etude structurale comparee de germanates en anneaux","Acta Crystallographica B (24,1968-38,1982)","1976","32","","1536","1540","10.1107/S0567740876005724","","","","","","0.081","","","","","","","","","","","","","","","has coordinates","130149","2020-10-21","18:00:00",""
"1001003","13.226","0.002","13.226","0.002","32.37","0.02","90","","90","","120","","4903.8","","","","","","","","","","","","","4","P 63/m","-P 6c","176","","Calcium nitrate hydrate (1/2/1.2)","","- Ca H2.47 N2 O7.235 -","- Ca H2.88235 N2 O7.23294 -","- Ca34 H98 N68 O245.92 -","34","2.83333","","Leclaire, A","Structure cristalline d un nouvel hydrate du nitrate de calcium Ca (N O~3~)~2~ (H~2~ O)~1.235~","Acta Crystallographica B (24,1968-38,1982)","1976","32","","1950","1953","10.1107/S0567740876006845","","","","","","0.039","","","","","","","","","","","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"1001004","19.64","0.002","9.449","0.003","7.389","0.003","90","","90","","90","","1371.2","","","","","","","","","","","","","4","P n 1 1","P -2xbc","7","","RUBIDIUM NIOBIUM BORATE","","- B2 Nb O6 Rb -","- B2 Nb O6 Rb -","- B20 Nb10 O60 Rb10 -","10","5","","Baucher, A; Gasperin, M; Cervelle, B","Rb Nb B~2~ O~6~: structure de la maille multiple et proprietes optiques","Acta Crystallographica B (24,1968-38,1982)","1976","32","","2211","2215","10.1107/S0567740876007395","","","","","","0.088","","","","","","","","","","","","","","","has coordinates","130149","2020-10-21","18:00:00",""
"1001005","7.51","0.02","7.51","0.02","43.29","0.04","90","","90","","120","","2114.5","","","","","","","","","","","","","4","R -3 m :H","-R 3 2""","166","","Niobium thallium oxide hydrate (33/10.5/88.5/1.5)","","- H3 Nb33 O90 Tl10.5 -","- H54.75 Nb33 O90 Tl10.74 -","- H54.75 Nb33 O90 Tl10.74 -","1","0.0277778","","Gasperin, M","Synthese d'une nouvelle famille d'oxydes doubles: A~8~^+^ B~22~^5+^ O~59~ structure du compose a thallium et niobium","Acta Crystallographica B (24,1968-38,1982)","1977","33","","398","402","10.1107/S0567740877003744","","","","","","0.07","","","","","","","","","","","","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1001006","8.775","0.005","8.775","0.005","3.897","0.001","90","","90","","120","","259.9","","","","","","","","","","","","","4","P 3 1 m","P 3 -2","157","","Diboron tripotassium tritantalum oxide","","- B2 K3 O12 Ta3 -","","","1","0.166667","","Choisnet, J; Groult, D; Raveau, B; Gasperin, M","Nouvelles structures a tunnels de section pentagonale K~3~ Nb~3~ B~2~ O~12~ et K~3~ Ta~3~ B~2~ O~12~","Acta Crystallographica B (24,1968-38,1982)","1977","33","","1841","1845","10.1107/S056774087700716X","","","","","","","","","","","","","","","","","","","","","","130149","2020-10-21","18:00:00",""
"1001007","8.753","0.005","8.753","0.005","3.966","0.001","90","","90","","120","","263.1","","","","","","","","","","","","","4","P 3 1 m","P 3 -2","157","","Tripotassium boro-niobate *","","- B2 K3 Nb3 O12 -","- B2 K3 Nb3 O12 -","- B2 K3 Nb3 O12 -","1","0.166667","","Choisnet, J; Groult, D; Raveau, B; Gasperin, M","Nouvelles structures a tunnels de section pentagonale K~3~ Nb~3~ B~2~ O~12~ et K~3~ Ta~3~ B~2~ O~12~","Acta Crystallographica B (24,1968-38,1982)","1977","33","","1841","1845","10.1107/S056774087700716X","","","","","","0.08","","","","","","","","","","","","","","","has coordinates","130149","2020-10-21","18:00:00",""
"1001008","34.01","","34.01","","3.966","0.001","90","","90","","120","","3972.8","","","","","","","","","","","","","4","P 3 1 m","P 3 -2","157","","Tripotassium boro-niobate *","","- B2 K3 Nb3 O12 -","- B2 K3 Nb3 O12 -","- B32 K48 Nb48 O192 -","16","2.66667","","Choisnet, J; Groult, D; Raveau, B; Gasperin, M","Nouvelles structures a tunnels de section pentagonale K~3~ Nb~3~ B~2~ O~12~ et K~3~ Ta~3~ B~2~ O~12~","Acta Crystallographica B (24,1968-38,1982)","1977","33","","1841","1845","10.1107/S056774087700716X","","","","","","0.12","","","","","","","","","","","","","","","has coordinates","130149","2020-10-21","18:00:00",""
"1001009","35.292","0.005","17.943","0.005","7.746","0.001","90","","90","","90","","4905.1","","","","","","","","","","","","","3","B b 21 m","B -2 -2b","36","","Lead diniobium oxide","","- Nb2 O6 Pb -","- Nb2 O6 Pb -","- Nb80 O240 Pb40 -","40","5","","Labbe, P; Frey, M; Raveau, B; Monier, J C","Structure cristalline de la phase ferroelectrique du niobate de plomb Pb Nb~2~ O~6~ . Deplacements des atomes metalliques et interpretation de la surstructure","Acta Crystallographica B (24,1968-38,1982)","1977","33","","2201","2212","10.1107/S0567740877008012","","","","","","0.062","","","","","","","","","","","","","","","has coordinates","130149","2020-10-21","18:00:00",""
"1001010","7.551","0.004","13.005","0.006","7.734","0.004","90","","90","","90","","759.5","","","","","","","","","","","","","3","C 2 2 21","C 2c 2","20","","NIOBIUM THALLIUM OXIDE (3.1/1/8.2)","","- Nb3.09 O8.22 Tl -","- Nb3.09 O8.222 Tl -","- Nb12.36 O32.888 Tl4 -","4","0.5","","Gasperin, M","Un niobate de thallium de type 'bronze hexagonal' excedentaire en cations","Acta Crystallographica B (24,1968-38,1982)","1977","33","","2306","2308","10.1107/S0567740877008309","","","","","","0.069","","","","","","","","","","","","","","","has coordinates","130149","2020-10-21","18:00:00",""
"1001011","8.164","0.005","8.164","0.005","4.016","0.005","90","","90","","120","","231.8","","","","","","","","","","","","","4","P 3 2 1","P 3 2""","150","","CALCIUM BROMIDE HEXAHYDRATE","","- Br2 Ca H12 O6 -","- Br2 Ca H12 O6 -","- Br2 Ca H12 O6 -","1","0.166667","","Leclaire, A; Borel, M M","Le dichlorure et le dibromure de calcium hexahydrates","Acta Crystallographica B (24,1968-38,1982)","1977","33","","2938","2940","10.1107/S0567740877009881","","","","","","0.059","","","","","","","","","","","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"1001019","9.052","0.004","6.676","0.005","19.797","0.006","90","","90","","90","","1196.4","","","","","","","","","","","","","5","P b c a","-P 2ac 2ab","61","","Calcium chloride nitrate dihydrate","","- Ca Cl H4 N O5 -","- Ca Cl H4 N O5 -","- Ca8 Cl8 H32 N8 O40 -","8","1","","Leclaire, A; Borel, M M","Identification et structure du chlorure nitrate de calcium dihydrate","Acta Crystallographica B (24,1968-38,1982)","1978","34","","902","904","10.1107/S056774087800429X","","","","","","0.027","","","","","","","","","","","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"1001020","7.3875","0.0011","7.3875","0.0011","7.5589","0.0012","90","","90","","120","","357.3","","","","","","","","","","","","","3","P 63/m c m","-P 6c 2","193","","Rubidium tungsten oxide (.3/1/3)","","- O3 Rb0.28 W -","- O3 Rb0.283333 W -","- O18 Rb1.7 W6 -","6","0.25","","Labbe, P H; Goreaud, M; Raveau, B; Monier, J C","Etude comparative des structures M~x~ WO~3~ de type bronze hexagonal. I. Analyse structurale des bronzes de composition M~0.30~ W O~3~ . Stereochimie des elements M=Rb, Tl et In","Acta Crystallographica B (24,1968-38,1982)","1978","34","","1433","1438","10.1107/S0567740878005841","","","","","","0.047","","","","","","","","","","","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"1001021","7.381","0.0018","7.381","0.0018","7.5091","0.0011","90","","90","","120","","354.3","","","","","","","","","","","","","3","P 63/m c m","-P 6c 2","193","","Thallium tungsten oxide (0.3/1/3)","","- O3 Tl0.3 W -","- O3 Tl0.3 W -","- O18 Tl1.8 W6 -","6","0.25","","Labbe, P H; Goreaud, M; Raveau, B; Monier, J C","Etude comparative des structures M~x~ WO~3~ de type bronze hexagonal. I. Analyse structurale des bronzes de composition M~0.30~ W O~3~ . Stereochimie des elements M=Rb, Tl et In","Acta Crystallographica B (24,1968-38,1982)","1978","34","","1433","1438","10.1107/S0567740878005841","","","","","","0.043","","","","","","","","","","","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"1001022","7.8","0.003","13.011","0.004","5.546","0.002","90","","90","","98.6","0.02","556.5","","","","","","","","","","","","","3","P 1 1 21","P 2c","4","","DILANTHANUM DITITANIUM OXIDE","","- La2 O7 Ti2 -","- La2 O7 Ti2 -","- La8 O28 Ti8 -","4","2","","Gasperin, M","Dititanate de lanthane","Acta Crystallographica B (24,1968-38,1982)","1975","31","","2129","2130","10.1107/S0567740875007005","","","","","","0.075","","","","","","","","","","","","","","","has coordinates","130149","2020-10-21","18:00:00",""
"1001024","7.82","0.02","9.46","0.02","7.4","0.02","90","","90","","90","","547.4","","","","","","","","","","","","","4","P n 21 a","P -2ac -2n","33","","Thallium niobium borate *","","- B2 Nb O6 Tl -","- B2 Nb O6 Tl -","- B8 Nb4 O24 Tl4 -","4","1","","Gasperin, M","Synthese et structure d'un oxyde multiple d'un type nouveau: Tl Nb B~2~ O~6~","Acta Crystallographica B (24,1968-38,1982)","1974","30","","1181","1183","10.1107/S0567740874004523","","","","","","0.08","","","","","","","","","","","","","","","has coordinates","130149","2020-10-21","18:00:00",""
"1001025","7.89","0.02","7.89","0.02","26.52","0.02","90","","90","","120","","1429.7","","","","","","","","","","","","","5","R -3 m :H","-R 3 2""","166","","Sodium tetrachlorocadmate trihydrate","","- Cd Cl4 H6 Na2 O3 -","- Cd0.9995 Cl4 H0.5 Na1.999 O3 -","- Cd5.997 Cl24 H3 Na11.994 O18 -","6","0.166667","","Boistelle, R; Pepe, G; Simon, B; Leclaire, A","Structure cristalline du sel mixte Cd Cl~2~ (Na Cl)~2~ (H~2~ O)~3~","Acta Crystallographica B (24,1968-38,1982)","1974","30","","2200","2203","10.1107/S056774087400673X","","","","","","0.148","","","","","","","","","","","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"1001032","17.65","0.02","17.92","0.02","3.87","0.005","90","","90","","90","","1224","","","","","","","","","","","","","3","C m 2 m","C -2 -2","38","","Lead diniobium oxide","","- Nb2 O6 Pb -","- Nb2 O6 Pb -","- Nb20 O60 Pb10 -","10","1.25","","Labbe, P; Frey, M; Allais, G","Nouvelles donnes structurales sur la variete ferroelectrique du metaniobate de plomb Pb Nb~2~ O~6~","Acta Crystallographica B (24,1968-38,1982)","1973","29","","2204","2210","10.1107/S0567740873006345","","","","","","0.111","","","","","","","","","","","","","","","has coordinates","130149","2020-10-21","18:00:00",""
"1001037","27.5","0.02","27.5","0.02","3.94","0.01","90","","90","","90","","2979.6","","","","","","","","","","","","","3","P 4/m b m","-P 4 2ab","127","","Thallium niobium oxide (1/7/18.3)","","- Nb7 O18.25 Tl0.96 -","- Nb7 O18.25 Tl0.96 -","- Nb56 O146 Tl7.68 -","8","0.5","","Bhide, V; Gasperin, M","A new GTB-type thallium niobate","Acta Crystallographica B (24,1968-38,1982)","1979","35","","1318","1321","10.1107/S056774087900635X","","","","","","0.06","","","","","","","","","","","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"1001038","6.112","0.002","6.112","0.002","7.24","0.002","90","","90","","120","","234.2","","","","","","","","","","","","","3","P 3","P 3","143","","Disodium uranium fluoride - $-delta","","- F6 Na2 U -","- F6 Na2 U -","- F12 Na4 U2 -","2","0.666667","","Cousson, A; Tabuteau, A; Pages, M; Gasperin, M","Disodium uranium(IV) fluoride","Acta Crystallographica B (24,1968-38,1982)","1979","35","","1198","1200","10.1107/S0567740879005872","","","","","","0.098","","","","","","","","","","","","","","","has coordinates","130149","2020-10-21","18:00:00",""
"1001039","7.3762","0.001","7.3762","0.001","7.4983","0.0017","90","","90","","120","","353.3","","","","","","","","","","","","","3","P 63/m c m","-P 6c 2","193","","Indium tungsten oxide (0.2/1/3)","","- In0.17 O3 W -","- In0.170667 O3 W -","- In1.024 O18 W6 -","6","0.25","","Labbe, P H; Goreaud, M; Raveau, B; Monier, J C","Etude comparative des structures M~x~ W O~3~ de type bronze hexagonal. II. Evolution structurale dans la serie des bronzes In~x~ W O~3~ (x equals a number between 0.12 and 0.33)","Acta Crystallographica B (24,1968-38,1982)","1979","35","","1557","1564","10.1107/S0567740879007123","","","","","","0.03","","","","","","","","","","","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"1001040","7.3824","0.0011","7.3824","0.0011","7.5082","0.001","90","","90","","120","","354.4","","","","","","","","","","","","","3","P 63/m c m","-P 6c 2","193","","Indium tungsten oxide (0.2/1/3)","","- In0.15 O3 W -","- In0.146667 O3 W -","- In0.88 O18 W6 -","6","0.25","","Labbe, P H; Goreaud, M; Raveau, B; Monier, J C","Etude comparative des structures M~x~ W O~3~ de type bronze hexagonal. II. Evolution structurale dans la serie des bronzes In~x~ W O~3~ (x equals a number between 0.12 and 0.33)","Acta Crystallographica B (24,1968-38,1982)","1979","35","","1557","1564","10.1107/S0567740879007123","","","","","","0.03","","","","","","","","","","","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"1001041","7.3888","0.0011","7.3888","0.0011","7.5007","0.0006","90","","90","","120","","354.6","","","","","","","","","","","","","3","P 63/m c m","-P 6c 2","193","","Indium tungsten oxide (0.2/1/3)","","- In0.18 O3 W -","- In0.199333 O3 W -","- In1.196 O18 W6 -","6","0.25","","Labbe, P H; Goreaud, M; Raveau, B; Monier, J C","Etude comparative des structures M~x~ W O~3~ de type bronze hexagonal. II. Evolution structurale dans la serie des bronzes In~x~ W O~3~ (x equals a number between 0.12 and 0.33)","Acta Crystallographica B (24,1968-38,1982)","1979","35","","1557","1564","10.1107/S0567740879007123","","","","","","0.041","","","","","","","","","","","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"1001042","7.3883","0.0012","7.3883","0.0012","7.5065","0.0011","90","","90","","120","","354.9","","","","","","","","","","","","","3","P 63/m c m","-P 6c 2","193","","Indium tungsten oxide (0.2/1/3)","","- In0.21 O3 W -","- In0.216 O3 W -","- In1.296 O18 W6 -","6","0.25","","Labbe, P H; Goreaud, M; Raveau, B; Monier, J C","Etude comparative des structures M~x~ W O~3~ de type bronze hexagonal. II. Evolution structurale dans la serie des bronzes In~x~ W O~3~ (x equals a number between 0.12 and 0.33)","Acta Crystallographica B (24,1968-38,1982)","1979","35","","1557","1564","10.1107/S0567740879007123","","","","","","0.021","","","","","","","","","","","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"1001043","7.3837","0.0011","7.3837","0.0011","7.5012","0.0007","90","","90","","120","","354.2","","","","","","","","","","","","","3","P 63/m c m","-P 6c 2","193","","Indium tungsten oxide (0.2/1/3)","","- In0.24 O3 W -","- In0.248 O3 W -","- In1.488 O18 W6 -","6","0.25","","Labbe, P H; Goreaud, M; Raveau, B; Monier, J C","Etude comparative des structures M~x~ W O~3~ de type bronze hexagonal. II. Evolution structurale dans la serie des bronzes In~x~ W O~3~ (x equals a number between 0.12 and 0.33)","Acta Crystallographica B (24,1968-38,1982)","1979","35","","1557","1564","10.1107/S0567740879007123","","","","","","0.035","","","","","","","","","","","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"1001044","7.3673","0.003","7.3673","0.003","7.502","0.0012","90","","90","","120","","352.6","","","","","","","","","","","","","3","P 63/m c m","-P 6c 2","193","","Indium tungsten oxide (0.3/1/3)","","- In0.28 O3 W -","- In0.281333 O3 W -","- In1.688 O18 W6 -","6","0.25","","Labbe, P H; Goreaud, M; Raveau, B; Monier, J C","Etude comparative des structures M~x~ W O~3~ de type bronze hexagonal. II. Evolution structurale dans la serie des bronzes In~x~ W O~3~ (x equals a number between 0.12 and 0.33)","Acta Crystallographica B (24,1968-38,1982)","1979","35","","1557","1564","10.1107/S0567740879007123","","","","","","0.049","","","","","","","","","","","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"1001045","7.375","0.0013","7.375","0.0013","7.5009","0.0006","90","","90","","120","","353.3","","","","","","","","","","","","","3","P 63/m c m","-P 6c 2","193","","Indium tungsten oxide (0.3/1/3)","","- In0.3 O3 W -","- In0.304667 O3 W -","- In1.828 O18 W6 -","6","0.25","","Labbé, P.; Goreaud, M.; Raveau, B.; Monier, J. C.","Etude comparative des structures M~x~ W O~3~ de type bronze hexagonal. II. Evolution structurale dans la serie des bronzes In~x~ W O~3~ (x equals a number between 0.12 and 0.33)","Acta Crystallographica B (24,1968-38,1982)","1979","35","7","1557","1564","10.1107/S0567740879007123","","","","","","0.044","","","","","","","","","","","","","","","has coordinates","282478","2023-04-06","12:32:03",""
"1001046","7.3716","0.0011","7.3716","0.0011","7.5038","0.0007","90","","90","","120","","353.1","","","","","","","","","","","","","3","P 63/m c m","-P 6c 2","193","","Indium tungsten oxide (0.3/1/3)","","- In0.31 O3 W -","- In0.312 O3 W -","- In1.872 O18 W6 -","6","0.25","","Labbe, P H; Goreaud, M; Raveau, B; Monier, J C","Etude comparative des structures M~x~ W O~3~ de tyoe bronze hexagonal. II. Evolution structurale dans la serie des bronzes In~x~ W O~3~ (x equals a number between 0.12 and 0.33)","Acta Crystallographica B (24,1968-38,1982)","1979","35","","1557","1564","10.1107/S0567740879007123","","","","","","0.054","","","","","","","","","","","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"1001047","10.116","0.002","10.116","0.002","13.255","0.002","90","","90","","120","","1174.7","","","","","","","","","","","","","4","P 3 2 1","P 3 2""","150","","Trisodium zinc hexathorium fluoride","","- F29 Na3 Th6 Zn -","- F28.98 Na3 Th6 Zn -","- F57.96 Na6 Th12 Zn2 -","2","0.333333","","Cousson, A; Tabuteau, A; Pages, M; Gasperin, M","Fluorure complexe de thorium, sodium et zinc","Acta Crystallographica B (24,1968-38,1982)","1979","35","","2674","2676","10.1107/S056774087901013X","","","","","","0.052","","","","","","","","","","","","","","","has coordinates","130149","2020-10-21","18:00:00",""
"1001079","7.667","0.004","7.667","0.004","18.64","0.004","90","","90","","120","","948.9","","","","","","","","","","","","","3","P 63/m","-P 6c","176","","Tin tungsten oxide (10/16/46)","","- O46 Sn10 W16 -","- O46 Sn10 W16 -","- O46 Sn10 W16 -","1","0.0833333","","Goreaud, M; Labbe, P H; Raveau, B","A mixed-valence tungsten oxide of divalent tin: Sn~10~ W~16~ O~46~","Acta Crystallographica B (24,1968-38,1982)","1980","36","","15","19","10.1107/S0567740880002348","","","","","","0.06","","","","","","","","","","","","","","","has coordinates","130149","2020-10-21","18:00:00",""
"1001109","6.9444","0.0009","12.7561","0.0019","4.2526","0.0005","90","","90","","90","","376.7","","","","","","","","","","","","","4","P b a m","-P 2 2ab","55","","Copper(I) Mercury Chloride selenide","","- Cl Cu Hg Se -","- Cl Cu Hg Se -","- Cl4 Cu4 Hg4 Se4 -","4","0.5","","Guillo, M; Mercey, B; Labbe, P H; Deschanvres, A","The Structure of Copper(I) Mercury(II) Chloride Selenide","Acta Crystallographica B (24,1968-38,1982)","1980","36","","2520","2523","10.1107/S056774088000934X","","","","","","0.071","","","","","","","","","","","","","","","has coordinates","130149","2020-10-21","18:00:00",""
"1001110","6.1387","0.0009","7.6669","0.0012","8.9014","0.0037","90","","111","0.03","90","","391.1","","","","","","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","Calcium chloride tetrahydrate - γ","","- Ca Cl2 H8 O4 -","- Ca Cl2 H8 O4 -","- Ca2 Cl4 H16 O8 -","2","0.5","","Leclaire, A.; Borel, M. M.; Monier, J. C.","La Forme γ du Dichlorure de Calcium Tetrahydrate","Acta Crystallographica B (24,1968-38,1982)","1980","36","11","2757","2759","10.1107/S0567740880009909","","","","","","0.046","","","","","","","","","","","","","","","has coordinates","189452","2020-10-21","18:00:00",""
"1001135","12.89","0.002","12.725","0.002","12.654","0.003","90","","90","","90","","2075.6","","","","","","","","","","","","","3","P b c a","-P 2ac 2ab","61","","Cadmium phosphide iodide (4/2/3)","","- Cd4 I3 P2 -","- Cd4 I3 P2 -","- Cd32 I24 P16 -","8","1","","Rebbah, A; Yazbeck, J; Deschanvres, A","Structure de Cd~4~ P~2~ I~3~","Acta Crystallographica B (24,1968-38,1982)","1980","36","","1747","1749","10.1107/S0567740880007157","","","","","","0.057","","","","","","","","","","","","","","","has coordinates","130149","2020-10-21","18:00:00",""
"1001158","11.9866","0.0011","15.55","0.0015","5.3197","0.0013","90","","90","","90","","991.5","","","","","","","","","","","","","3","P n a m","-P 2c 2n","62","","Octaphosphorus dodecatungsten 52-oxide","","- O52 P8 W12 -","- O52 P8 W12 -","- O52 P8 W12 -","1","0.125","","Domenges, B; Goreaud, M; Labbe, P; Raveau, B","P~8~ W~12~ O~52~: A Mixed-Valence Tungsten Oxide Built up from W O~6~ Octahedra and P~2~ O~7~ Groups","Acta Crystallographica B (24,1968-38,1982)","1982","38","","1724","1728","10.1107/S0567740882007031","","","","","","0.036","","","","","","","","","","","","","","","has coordinates","130149","2020-10-21","18:00:00",""
"1001159","8.44","0.003","13.034","0.004","8.203","0.003","90","","112.49","0.02","90","","833.8","","","","","","","","","","","","","3","P 1 2/c 1","-P 2yc","13","","Cyclo-heptathioamidinium","","- H N S7 -","- H1.5 N S7 -","- H6 N4 S28 -","4","1","","Gasperin, M; Freymann, R; Garcia-Fernandez, H","Les Complexes a Transfert de Charge Octasoufre - Sulfurimine. Etude Structurale du Compose Octasoufre - Cyclotetraazathiane (3:1)","Acta Crystallographica B (24,1968-38,1982)","1982","38","","1728","1731","10.1107/S0567740882007043","","","","","","0.039","","","","","","","","","","","","","","","has coordinates","130149","2020-10-21","18:00:00",""
"1001161","7.858","0.004","9.193","0.009","8.189","0.005","90","","119.95","0.08","90","","512.6","","","","","","","","","","","","","3","P 1 21/c 1","-P 2ybc","14","","Cadmium arsenic chloride *","","- As Cd2 Cl2 -","- As Cd2 Cl2 -","- As4 Cd8 Cl8 -","4","1","","Rebbah, A; Yazbeck, J; Leclaire, A; Deschanvres, A","Structure du Dichlorure d'Arsenic et de Dicadmium","Acta Crystallographica B (24,1968-38,1982)","1980","36","","771","773","10.1107/S0567740880004505","","","","","","0.099","","","","","","","","","","","","","","","has coordinates","130149","2020-10-21","18:00:00",""
"1001169","24.4219","0.0021","22.3429","0.0022","7.5416","0.0013","90","","90","","90","","4115.1","","","","","","","","","","","","","5","F d d 2","F 2 -2d","43","","Cadmium hexachloroniccolate dodecahydrate","","- Cd2 Cl6 H24 Ni O12 -","- Cd2 Cl6 H24 Ni O12 -","- Cd16 Cl48 H192 Ni8 O96 -","8","0.5","","Leclaire, A; Borel, M M","Structure de l'Hexachlorure de Dicadmium et de Nickel Dodecahydrate","Acta Crystallographica B (24,1968-38,1982)","1980","36","","3088","3090","10.1107/S0567740880010850","","","","","","0.031","","","","","","","","","","","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"1001170","6.634","0.002","12.008","0.001","16.08","0.004","90","","108.68","0.02","90","","1213.5","","","","","","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","Hexaaquanickel catena-aquadecachlorotetracadmate trihydrate","","- Cd4 Cl10 H20 Ni O10 -","- Cd4 Cl10 H20 Ni O10 -","- Cd8 Cl20 H40 Ni2 O20 -","2","0.5","","Leclaire, A; Borel, M M","Structure du Decachlorure de Tetracadmium et de Nickel Monohydrate","Acta Crystallographica B (24,1968-38,1982)","1980","36","","3090","3093","10.1107/S0567740880010862","","","","","","0.03","","","","","","","","","","","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"1001171","10.484","0.002","28.898","0.004","7.464","0.002","90","","90","","90","","2261.3","","","","","","","","","","","","","3","P 2 n n","P -2n 2","34","","Caesium niobium oxide (2/4/11)","","- Cs2 Nb4 O11 -","- Cs2 Nb4 O11 -","- Cs16 Nb32 O88 -","8","2","","Gasperin, M","Structure du Niobate de Cesium Cs~2~ Nb~4~ O~11~","Acta Crystallographica B (24,1968-38,1982)","1981","37","","641","643","10.1107/S0567740881003749","","","","","","0.042","","","","","","","","","","","","","","","has coordinates","130149","2020-10-21","18:00:00",""
"1001173","13.991","0.003","3.765","0.0005","8.561","0.001","90","","114.22","0.01","90","","411.3","","","","","","","","","","","","","4","P 1 2/m 1","-P 2y","10","","Rubidium diphosphorus hexatungsten oxide (.5/2/6/22)","","- O22 P2 Rb0.45 W6 -","- O22 P2 Rb0.45 W6 -","- O22 P2 Rb0.45 W6 -","1","0.25","","Giroult, J P; Goreaud, M; Labbe, P; Raveau, B","Bronzes with a Tunnel Structure Rb~x~ P~8~ W~8n~ O~24n+16~. II. The Third Term of the Series: Rb~x~ P~8~ W~24~ O~88~","Acta Crystallographica B (24,1968-38,1982)","1981","37","","1163","1166","10.1107/S0567740881005426","","","","","","0.039","","","","","","","","","","","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"1001180","6.2277","0.0009","6.2277","0.0009","6.2277","0.0009","99.01","0.01","99.01","0.01","99.01","0.01","231.5","","","","","","","","","","","","","3","R -3 :R","-P 3*","148","","Hexaindium tungsten oxide","","- In6 O12 W -","- In6 O12 W -","- In6 O12 W -","1","0.166667","","Michel, D; Kahn, A","The Structure of Indium Tungstate In~6~ W O~12~: Its Relation with the Fluorite Structure","Acta Crystallographica B (24,1968-38,1982)","1982","38","","1437","1441","10.1107/S0567740882006104","","","","","","0.032","","","","","","","","","","","","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1001183","10.4","","10.4","","10.4","","90","","90","","90","","1124.9","","","","","","","","","","","","","4","F d -3 m :1","F 4d 2 3 -1d","227","","Sodium uranium(VI) niobium oxide (.8/.5/2/6.8)","","- Na0.82 Nb2 O6.76 U0.45 -","- Na0.82 Nb2 O6.76 U0.45 -","- Na6.56 Nb16 O54.08 U3.6 -","8","0.0416667","","Chevalier, R; Gasperin, M","Mise en evidence d'une transformation ordre-desordre dans un cristal de type pyrochlore.","Acta Crystallographica B (24,1968-38,1982)","1972","28","","985","986","10.1107/S0567740872003553","","","","","","0.1","","","","","","","","","","","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"1001202","6.858","0.005","11.198","0.007","5.673","0.004","105.32","0.2","111.17","0.2","92.94","0.15","386.6","","","","","","","","","","","","","3","P -1","-P 1","2","","Lanthanum rhenium oxide (6/4/18)","","- La6 O18 Re4 -","- La6 O18 Re4 -","- La6 O18 Re4 -","1","0.5","","Besse, J P; Baud, G; Chevalier, R; Gasperin, M","Structure Cristalline d'Oxydes Doubles de Rhenium. II.L'Oxyde de Lanthane-Rhenium La~6~ Re~4~ O~18~","Acta Crystallographica B (24,1968-38,1982)","1978","34","","3532","3535","10.1107/S056774087801153X","","","","","","0.059","","","","","","","","","","","","","","","has coordinates","130149","2020-10-21","18:00:00",""
"1001208","8.903","0.003","21.16","0.02","3.799","0.002","90","","90","","90","","715.7","","","","","","","","","","","","","3","A m a m","-A 2 2a","63","","Potassium triniobium oxide","","- K Nb3 O8 -","- K Nb3 O8 -","- K4 Nb12 O32 -","4","0.25","","Gasperin, M","Structure du Triniobate(V) de Potassium K Nb~3~ O~8~, un Niobate Lamellaire","Acta Crystallographica B (24,1968-38,1982)","1982","38","","2024","2026","10.1107/S056774088200781X","","","","","","0.055","","","","","","","","","","","","","","","has coordinates","130149","2020-10-21","18:00:00",""
"1001209","5.285","0.002","6.569","0.001","17.351","0.003","90","","90","","90","","602.4","","","","","","","","","","","","","3","P 21 21 21","P 2ac 2ab","19","","Phosphorus tungsten oxide (4/8/32)","","- O32 P4 W8 -","- O32 P4 W8 -","- O32 P4 W8 -","1","0.25","","Giroult, J P; Goreaud, M; Labbe, P H; Raveau, B","P~4~ W~8~ O~32~: A mixed-valence tunnel structure built up of Re O~3~ - type slabs connected through P O~4~ tetrahedra","Acta Crystallographica B (24,1968-38,1982)","1981","37","","2139","2142","10.1107/S0567740881008248","","","","","","0.058","","","","","","","","","","","","","","","has coordinates","130149","2020-10-21","18:00:00",""
"1001210","9.9509","0.0007","9.9509","0.0007","11.2393","0.0007","90","","90","","120","","963.8","","","","","","","","","","","","","5","P 3","P 3","143","","Cadmium dinickel chloride dodecahydrate","","- Cd Cl6 H24 Ni2 O12 -","- Cd Cl6 H24 Ni2 O12 -","- Cd2 Cl12 H48 Ni4 O24 -","2","0.666667","","Leclaire, A; Borel, M M","Structure de l'Hexachlorure de Cadmium et de Dinckel Dodecahydrate","Acta Crystallographica B (24,1968-38,1982)","1982","38","","234","236","10.1107/S0567740882002441","","","","","","0.035","","","","","","","","","","","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"1001224","9.312","0.001","5.755","0.001","5.105","0.001","90","","90","","90","","273.6","","","","","","","","","","","","","3","C m c 21","C 2c -2","36","","Digermanium dinitride oxide","","- Ge2 N2 O -","- Ge2 N2 O -","- Ge8 N8 O4 -","4","0.5","","Jorgensen, J D; Srinivasa, S R; Labbe, J C; Roult, G","Time-of-flight neutron diffraction study of germanium nitride oxide, Ge~2~ N~2~ O","Acta Crystallographica B (24,1968-38,1982)","1979","35","","141","142","10.1107/S0567740879002752","","","","","","0.039","","","","","","","","","","","","","","","has coordinates","130149","2020-10-21","18:00:00",""
"1001225","15.723","0.004","3.764","0.003","17.118","0.004","90","","113.42","0.02","90","","929.6","","","","","","","","","","","","","4","P 1 2/c 1","-P 2yc","13","","RUBIDIUM PHOSPHORUS TUNGSTEN OXIDE (1.74/8/28/100)","","- O50 P4 Rb0.87 W14 -","- O50 P4 Rb0.88 W14 -","- O50 P4 Rb0.88 W14 -","1","0.25","","Giroult, J P; Goreaud, M; Labbe, P; Raveau, B","Bronzes with a tunnel structure Rb~x~ P~8~ W~8n~ O~(24n+16)~. III. Rb~x~ P~8~ W~28~ O~100~: A member corresponding to a non-integral n value n=~3.5~","Acta Crystallographica B (24,1968-38,1982)","1982","38","","2342","2347","10.1107/S0567740882008759","","","","","","0.03","","","","","","","","","","","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"1001226","9.802","","9.802","","13.004","","90","","90","","120","","1082","","","","","","","","","","","","","4","P -3 c 1","-P 3 2""c","165","","SODIUM IRON TRINEPTUNIUM(IV) FLUORIDE","","- F15 Fe Na Np3 -","- F15 Fe Na Np3 -","- F60 Fe4 Na4 Np12 -","4","0.333333","","Cousson, A; Abazli, H; Pages, M; Gasperin, M","Structure de Na Fe Np~3~ F~15~","Acta Crystallographica B (24,1968-38,1982)","1982","38","","2668","2670","10.1107/S0567740882009546","","","","","","0.042","","","","","","","","","","","","","","","has coordinates","130149","2020-10-21","18:00:00",""
"1001237","16.194","0.003","3.7719","0.0004","17.095","0.004","90","","93.89","0.02","90","","1041.8","","","","","","","","","","","","","4","P 1 2/c 1","-P 2yc","13","","Rubidium phosphorus tungsten oxide (.8/4/16/56)","","- O56 P4 Rb0.8 W16 -","- O56 P4 Rb0.8 W16 -","- O56 P4 Rb0.8 W16 -","1","0.25","","Giroult, J P; Goreaud, M; Labbe, P; Raveau, B","Rb~x~ P~8~ W~32~ O~112~: A Tunnel Structure Built up from Re O~3~-Type Blocks and P~2~ O~7~ Groups","Acta Crystallographica B (24,1968-38,1982)","1980","36","","2570","2575","10.1107/S0567740880009466","","","","","","0.038","","","","","","","","","","","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"1001389","7.23","0.005","12.608","0.009","9.199","0.007","90","","90","","90","","838.5","","","","","","","","","","","","","3","P 21 c n","P -2n 2a","33","","Rubidium tetrachlorozincate","","- Cl4 Rb2 Zn -","- Cl4 Rb2 Zn -","- Cl16 Rb8 Zn4 -","4","1","","Hedoux, A; Grebille, D; Jaud, J; Godefroy, G","Structural study of the incommensurate and lock-in phases of Rb~2~ Zn Cl~4~","Acta Crystallographica B (39,1983-)","1989","45","","370","378","","","","","","","0.041","","","","","","","","","","","","","","","has coordinates","130149","2020-10-21","18:00:00",""
"1001390","7.253","0.005","12.646","0.009","9.221","0.007","90","","90","","90","","845.8","","","","","","","","","","","","","3","P m c n","-P 2n 2a","62","","Rubidium tetrachlorozincate","","- Cl4 Rb2 Zn -","- Cl4 Rb2 Zn -","- Cl16 Rb8 Zn4 -","4","0.5","","Hedoux, A; Grebille, D; Jaud, J; Godefroy, G","Structural study of the incommensurate and lock-in phases of Rb~2~ Zn Cl~4~","Acta Crystallographica B (39,1983-)","1989","45","","370","378","","","","","","","0.045","","","","","","","","","","","","","","","has coordinates","130149","2020-10-21","18:00:00",""
"1001511","5.317","0.002","7.58","0.004","7.116","0.002","101.26","0.02","84.48","0.03","89.49","0.03","279.9","","","","","","","","","","","","","4","P -1","-P 1","2","","Barium nickel diphosphate","","- Ba Ni O7 P2 -","- Ba Ni O7 P2 -","- Ba2 Ni2 O14 P4 -","2","1","","Riou, D; Leligny, H; Pham, C; Labbe, P; Raveau, B","BaNiP~2~O~7~, a triclinic diphosphate with a modulated structure ofthe displacive type","Acta Crystallographica B (39,1983-)","1991","47","","608","617","","","","","","","0.054","","","","","","","","","","","","","","","has coordinates","130149","2020-10-21","18:00:00",""
"1001543","11.129","0.001","10","0.001","9.218","0.001","90","","90","","90","","1025.9","","","","","","","","","","","","","3","C 2 c b","C -2ac 2","41","","Lanthanum molybdenum oxide (1/8/14)","","- La0.988 Mo8.024 O14 -","- La0.9875 Mo8.024 O14 -","- La3.95 Mo32.096 O56 -","4","","","Leligny, H.; Labbe, P.; Ledesert, M.; Hervieu, M.; Raveau, B.; McCarroll, W. H.","The modulated structure of LaMo~8~O~14~","Acta Crystallographica B (39,1983-)","1993","49","3","444","454","10.1107/S0108768192010413","","","","","","0.038","","","","","","","","","","","","","","","has coordinates","188424","2020-10-21","18:00:00",""
"1001624","12.993","0.001","12.993","0.001","12.993","0.001","90","","90","","90","","2193.5","","","","","","","","","","","","","3","P a -3","-P 2ac 2ab 3","205","","Cadmium iodide arsenide (4/3/2)","","- As2 Cd4 I3 -","- As2 Cd4 I3 -","- As16 Cd32 I24 -","8","0.333333","","Gallay, J; Allais, G; Deschanvres, A","Structure de Cd4 As2 I3","Acta Crystallographica B (24,1968-38,1982)","1975","31","","2274","2276","10.1107/S0567740875007388","","","","","","0.08","","","","","","","","","","","","","","","has coordinates","130149","2020-10-21","18:00:00",""
"1001625","13.144","0.005","8.102","0.002","7.082","0.003","90","","90","","90","","754.2","","","","","","","","","","","","","3","P n m a","-P 2ac 2n","62","","Tricadmium arsenide trichloride","","- As Cd3 Cl3 -","- As Cd3 Cl3 -","- As4 Cd12 Cl12 -","4","0.5","","Rebbah, A; Yazbeck, J; Deschanvres, A","Structure de Cd3 As Cl3 et Donnees Cristallographiques de Cd3 P Cl3","Acta Crystallographica B (24,1968-38,1982)","1980","36","","1744","1746","10.1107/S0567740880007145","","","","","","0.056","","","","","","","","","","","","","","","has coordinates","130149","2020-10-21","18:00:00",""
"1001657","3.8271","0.0007","3.8271","0.0007","12.385","0.003","90","","90","","90","","181.4","","","","","","","","","","","","","6","P 4/m m m","-P 4 2","123","","Thallium(III) barium strontium calcium copper oxide (1.2/1/0.96/0.8/2/7)","","- Ba1.04 Ca0.78 Cu2 O7 Sr0.96 Tl1.22 -","- Ba1.04 Ca0.78 Cu2 O7 Sr0.96 Tl1.22 -","- Ba1.04 Ca0.78 Cu2 O7 Sr0.96 Tl1.22 -","1","0.0625","","Labbe, Ph; Ledesert, M; Maignan, A; Martin, C; Leligny, H; Raveau, B","Single crystal study of the 'BaSr' 1212 superconductor Tl1+x Ba Sr Ca1- x Cu2 O7-d","Acta Crystallographica B (39,1983-)","1995","51","","18","22","","","","","","","0.025","","","","","","","","","","","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"1001658","3.8356","0.0007","3.8356","0.0007","12.39","0.003","90","","90","","90","","182.3","","","","","","","","","","","","","6","P 4/m m m","-P 4 2","123","","Thallium(III) barium strontium calcium copper oxide (1.2/1/0.96/0.8/2/7)","","- Ba1.04 Ca0.78 Cu2 O7 Sr0.96 Tl1.22 -","- Ba1.04 Ca0.78 Cu2 O7 Sr0.96 Tl1.22 -","- Ba1.04 Ca0.78 Cu2 O7 Sr0.96 Tl1.22 -","1","0.0625","","Labbe, Ph; Ledesert, M; Maignan, A; Martin, C; Leligny, H; Raveau, B","Single crystal study of the 'BaSr' 1212 superconductor Tl1+x Ba Sr Ca1- x Cu2 O7-d","Acta Crystallographica B (39,1983-)","1995","51","","18","22","","","","","","","0.024","","","","","","","","","","","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"1001659","3.8234","0.0009","3.8234","0.0009","12.384","0.004","90","","90","","90","","181","","","","","","","","","","","","","6","P 4/m m m","-P 4 2","123","","Thallium(III) barium strontium calcium copper oxide (1.2/1/0.96/0.8/2/7)","","- Ba1.04 Ca0.78 Cu2 O7 Sr0.96 Tl1.22 -","- Ba1.04 Ca0.78 Cu2 O7 Sr0.96 Tl1.22 -","- Ba1.04 Ca0.78 Cu2 O7 Sr0.96 Tl1.22 -","1","0.0625","","Labbe, Ph; Ledesert, M; Maignan, A; Martin, C; Leligny, H; Raveau, B","Single crystal study of the 'BaSr' 1212 superconductor Tl1+x Ba Sr Ca1- x Cu2 O7-d","Acta Crystallographica B (39,1983-)","1995","51","","18","22","","","","","","","0.028","","","","","","","","","","","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"1001660","8.0058","0.0004","8.0058","0.0004","8.0058","0.0004","90","","90","","90","","513.1","","","","","","","","","","","","","4","F m -3 m","-F 4 2 3","225","","Dilead magnesium tungstate - I","","- Mg O6 Pb2 W -","- Mg O6 Pb1.9992 W -","- Mg4 O24 Pb7.9968 W4 -","4","0.0208333","","Baldinozzi, G.; Sciau, Ph.; Pinot, M.; Grebille, D.","Crystal structure of the antiferroelectric perovskite Pb2 Mg W O6","Acta Crystallographica B (39,1983-)","1995","51","5","668","673","10.1107/S0108768194014047","","","","","","0.029","","","","","","","","","","","","","","","has coordinates","188422","2020-10-21","18:00:00",""
"1001661","7.944","0.0004","5.6866","0.0003","11.4059","0.0004","90","","90","","90","","515.3","","","","","","","","","","","","","4","P m c n","-P 2n 2a","62","","Dilead magnesium tungstate - II","","- Mg O6 Pb2 W -","- Mg O6 Pb2 W -","- Mg4 O24 Pb8 W4 -","4","0.5","","Baldinozzi, G; Sciau, Ph; Pinot, M; Grebille, D","Crystal structure of the antiferroelectric perovskite Pb2 Mg W O6","Acta Crystallographica B (39,1983-)","1995","51","","668","673","","","","","","","0.04","","","","","","","","","","","","","","","has coordinates","130149","2020-10-21","18:00:00",""
"1001662","7.9041","0.0003","5.7035","0.0002","11.4442","0.0004","90","","90","","90","","515.9","","","","","","","","","","","","","4","P m c n","-P 2n 2a","62","","Dilead magnesium tungstate - II","","- Mg O6 Pb2 W -","- Mg O6 Pb2 W -","- Mg4 O24 Pb8 W4 -","4","0.5","","Baldinozzi, G; Sciau, Ph; Pinot, M; Grebille, D","Crystal structure of the antiferroelectric perovskite Pb2 Mg W O6","Acta Crystallographica B (39,1983-)","1995","51","","668","673","","","","","","","0.029","","","","","","","","","","","","","","","has coordinates","130149","2020-10-21","18:00:00",""
"1001691","5.3791","0.0006","5.3811","0.0009","24.58899","0.003","90","","89.93","0.01","90","","711.7","","","","","","","","","","","","","4","A 1 2/a 1","-A 2ya","15","","Bismuth strontium copper oxide (1.9/1.8/1/5.5)","","- Bi1.916 Cu O5.482 Sr1.84 -","- Bi1.9158 Cu O5.482 Sr1.84 -","- Bi7.6632 Cu4 O21.928 Sr7.36 -","4","0.5","","Leligny, H; Durcok, S; Labbe, P; Ledesert, M; Raveau, B","X-ray investigation of the incommensurate modulated structure of Bi2.08 Sr1.84 Cu O6-d","Acta Crystallographica B (39,1983-)","1992","48","","407","418","","","","","","","0.061","","","","","","","","","","","","","","","has coordinates","130149","2020-10-21","18:00:00",""
"1001741","6.2786","0.0007","9.1551","0.0005","14.8999","0.0012","90","","106.22","0.01","90","","822.4","","","","","","","","","","","","synthetic","4","P 1 21/c 1","-P 2ybc","14","","Calcium nitrate tetrahydrate - $-alpha","Nitrocalcite","- Ca H8 N2 O10 -","- Ca H8 N2 O10 -","- Ca4 H32 N8 O40 -","4","1","","Leclaire, A.; Monier, J. C.","Liaisons hydrogene dans les cristaux de Ca(NO3)2*4H2Oalpha Locality: synthetic","Acta Crystallographica, Section B","1977","33","","1861","1866","10.1107/S0567740877007213","","","","","","0.028","","","","","","","","","","","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"1001768","3.589","0.008","3.589","0.008","4.911","0.014","90","","90","","120","","54.8","","","","","","","","","","","","synthetic by slow diffusion","3","P -3 m 1","-P 3 2""","164","","Calcium hydroxide","Portlandite","- Ca H2 O2 -","- Ca H2 O2 -","- Ca H2 O2 -","1","0.0833333","","Desgranges, L; Grebille, D; Calvarin, g; Chevrier, G; Floquet, N; Niepce, J-C","Hydrogen thermal motion in calcium hydroxide: Ca (O H)2","Acta Crystallographica B (39,1983-)","1993","49","","812","817","","","","","","","0.028","","","","","","","","","","","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"1001769","3.589","0.008","3.589","0.008","4.911","0.014","90","","90","","120","","54.8","","","","","","","","","","","","synthetic by slow diffusion","3","P -3 m 1","-P 3 2""","164","","Calcium hydroxide","Portlandite","- Ca H2 O2 -","- Ca H2 O2 -","- Ca H2 O2 -","1","0.0833333","","Desgranges, L; Grebille, D; Calvarin, g; Chevrier, G; Floquet, N; Niepce, J-C","Hydrogen thermal motion in calcium hydroxide: Ca (O H)2","Acta Crystallographica B (39,1983-)","1993","49","","812","817","","","","","","","0.019","","","","","","","","","","","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"1001770","7.876","0.002","7.876","0.002","3.954","0.001","90","","90","","120","","212.4","","","","","","","","","","","","synthetic","4","P 3 2 1","P 3 2""","150","","Calcium chloride hexahydrate","Antarcticite","- Ca Cl2 H12 O6 -","- Ca Cl2 H12 O6 -","- Ca Cl2 H12 O6 -","1","0.166667","","Leclaire, A; Borel, M M","Le dichlorure et le dibromure de calcium hexahydrates","Acta Crystallographica B (24,1968-38,1982)","1977","33","","2938","2940","10.1107/S0567740877009881","","","","","","0.068","","","","","","","","","","","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"1001771","8.82","","12.992","","7.161","","90","","116.4","","90","","735","","","","","","","","","","","","sanidine - artificial from gel at 873 K, 1 kbar, for 7 d","4","C 1 2/m 1","-C 2y","12","Rubidium feldspar","Rubidium tecto-alumotrisilicate","","- Al O8 Rb Si3 -","- Al O8 Rb Si3 -","- Al4 O32 Rb4 Si12 -","4","0.5","","Gasperin, M","Structure cristalline de Rb Al Si3 O8","Acta Crystallographica B (24,1968-38,1982)","1971","27","","854","855","10.1107/S0567740871003078","","","","","","0.07","","","","","","","","","","","","","","","has coordinates","130149","2020-10-21","18:00:00",""
"1001774","8.215","0.002","8.215","0.002","8.215","0.002","76.04","0.02","76.04","0.02","76.04","0.02","512.2","","","","","","","","","","","","synthetic from solution at 348 K","5","R -3 :R","-P 3*","148","","Calcium dimagnesium chloride dodecahydrate","Tachyhydrite","- Ca Cl6 H24 Mg2 O12 -","- Ca Cl6 H24 Mg2 O12 -","- Ca Cl6 H24 Mg2 O12 -","1","0.166667","","Leclaire, A; Borel, M M; Monier, J C","Structure de la tachydrite","Acta Crystallographica B (24,1968-38,1982)","1980","36","","2734","2735","10.1107/S0567740880009806","","","","","","0.021","","","","","","","","","","","","","","","has coordinates","186542","2020-10-21","18:00:00",""
"1001784","15.435","0.002","5.865","0.001","10.1696","0.0008","90","","101.829","0.008","90","","901.1","","","","","","","","","","","","synthetic","4","C 1 2/c 1","-C 2yc","15","","Ammonium hydrogensulfate sulfate(VI)","Letovicite","- H13 N3 O8 S2 -","- H13 N3 O8 S2 -","- H52 N12 O32 S8 -","4","0.5","","Leclaire, A; Ledesert, M; Monier, J C; Daoud, A; Damak, M","Structure du disulfate acide de triammonium. Une redetermination. Relations des chaines de liaisons hydrogene avec la morphologie et la conductivite eletrique","Acta Crystallographica B (39,1983-)","1985","41","","209","213","","","","","","","0.029","","","","","","","","","","","","","","","has coordinates","130149","2020-10-21","18:00:00",""
"1001787","3.589","0.008","3.589","0.008","4.911","0.014","90","","90","","120","","54.8","","","","","","","","","","","","","3","P -3 m 1","-P 3 2""","164","","Calcium hydroxide","Portlandite","- Ca H2 O2 -","- Ca H1.998 O2 -","- Ca H1.998 O2 -","1","0.0833333","","Desgranges, L; Grebille, D; Calvarin, g; Chevrier, G; Floquet, N; Niepce, J-C","Hydrogen thermal motion in calcium hydroxide: Ca (O H)2","Acta Crystallographica B (39,1983-)","1993","49","","812","817","","","","","","","0.025","","","","","","","","","","","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"1001788","3.589","0.008","3.589","0.008","4.911","0.014","90","","90","","120","","54.8","","","","","","","","","","","","synthetic by slow diffusion","3","P -3 m 1","-P 3 2""","164","","Calcium hydroxide","Portlandite","- Ca H2 O2 -","- Ca H1.998 O2 -","- Ca H1.998 O2 -","1","0.0833333","","Desgranges, L; Grebille, D; Calvarin, g; Chevrier, G; Floquet, N; Niepce, J-C","Hydrogen thermal motion in calcium hydroxide: Ca (O H)2","Acta Crystallographica B (39,1983-)","1993","49","","812","817","","","","","","","0.018","","","","","","","","","","","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"1001821","5.312","0.001","6.5557","0.0008","42.196","0.008","90","","90","","90","","1469.4","","","","","","","","","","","","","3","P 21 21 21","P 2ac 2ab","19","","Phosphorus tungsten oxide (4/24/80)","","- O80 P4 W24 -","- O80 P4 W24 -","- O80 P4 W24 -","1","0.25","","Roussel, P; Mather, G; Domenges, B; Groult, D; Labbe, P","Structural investigation of P4 W24 O80: A new monophosphate tungsten bronze","Acta Crystallographica B (39,1983-)","1998","54","","365","375","","","","","","","0.0284","","","","","","","","","","","","","","","has coordinates","130149","2020-10-21","18:00:00",""
"1001835","5.893","0.003","7.469","0.002","12.07","0.002","90","","90","","90","","531.3","","","","","","","","","","","","Synthetic","4","P b c n","-P 2n 2ab","60","","Calcium chloride dihydrate","Sinjarite","- Ca Cl2 H4 O2 -","- Ca Cl2 H4 O2 -","- Ca4 Cl8 H16 O8 -","4","0.5","","Leclaire, A.; Borel, M. M.","Le dichlorure de calcium dihydrate","Acta Crystallographica, Section B","1977","33","","1608","1610","10.1107/S0567740877006645","","","","","","0.083","","","","","","","","","","","","","","","has coordinates","282068","2023-03-26","10:11:44",""
"1001836","7.375","0.0013","7.375","0.0013","7.5009","0.0006","90","","90","","120","","353.3","","","","","","","","","","","","","3","P 63/m c m","-P 6c 2","193","","Indium tungsten oxide (0.3/1/3)","","- In0.3 O3 W -","- In0.3 O3 W -","- In1.8 O18 W6 -","6","0.25","","Labbe, P H; Goreaud, M; Raveau, B; Monier, J C","Etude comparative des structures Mx W O3 de type bronze hexagonal. I. Analyse structurale des bronzes de composition M0.3 W O3 . Stereochimie des elements M=Rb, Tl et In","Acta Crystallographica B (24,1968-38,1982)","1978","34","","1433","1438","10.1107/S0567740878005841","","","","","","0.044","","","","","","","","","","","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"1001837","8.436","0.001","9.594","0.002","7.952","0.002","90","","100.65","0.02","90","","632.5","","","","","","","","","","","","","3","C 1 c 1","C -2yc","9","","Cadmium arsenide iodide (2/3/1)","","- As3 Cd2 I -","- As3 Cd2 I -","- As12 Cd8 I4 -","4","1","","Rebbah, A; Leclaire, A; Yazbeck, J; Deschanvres, A","Structure de l'iodure de cadmium et d'arsenic Cd2 As3 I","Acta Crystallographica B (24,1968-38,1982)","1979","35","","2197","2199","10.1107/S0567740879008773","","","","","","0.08","","","","","","","","","","","","","","","has coordinates","130149","2020-10-21","18:00:00",""
"1001852","8.2905","0.001","8.2905","0.001","17.439","0.0023","90","","90","","120","","1038","","","","","","","","","","","","","5","P -3 1 c","-P 3 2c","163","","Rubidium molybdophosphatosilicate *","","- Mo3 O25 P5.8 Rb Si2 -","- Mo3 O25 P5.82 Rb Si2 -","- Mo6 O50 P11.64 Rb2 Si4 -","2","0.166667","","Leclaire, A; Monier, J C; Raveau, B","A molybdosilicophosphate with an intersecting - tunnel structure, which exhibits ion - exchange properties, a Mo3 P5.8 Si2 O25 (A = Rb, Tl)","Acta Crystallographica B (39,1983-)","1984","40","","180","185","","","","","","","0.031","","","","","","","","","","","","","","","has coordinates","130149","2020-10-21","18:00:00",""
"1001853","8.2832","0.0005","8.2832","0.0005","17.4343","0.001","90","","90","","120","","1035.9","","","","","","","","","","","","","5","P -3 1 c","-P 3 2c","163","","Thallium molybdosilicophosphate *","","- Mo3 O25 P5.8 Si2 Tl -","- Mo3 O25 P5.82 Si2 Tl -","- Mo6 O50 P11.64 Si4 Tl2 -","2","0.166667","","Leclaire, A; Monier, J R; Raveau, B","A molybdosilicophosphate with an intersecting - tunnel structure, which exhibits ion - exchange properties, a Mo3 P5.8 Si2 O25 (A = Rb, Tl)","Acta Crystallographica B (39,1983-)","1984","40","","180","185","","","","","","","0.054","","","","","","","","","","","","","","","has coordinates","130149","2020-10-21","18:00:00",""
"1004019","9.57","0.01","6.99","0.01","12.2","0.01","90","","90","","90","","816.1","","","","","","","","","","","","","4","P n m a","-P 2ac 2n","62","","AMMONIUM TETRATHIOMOLYBDATE","","- H8 Mo N2 S4 -","- H8 Mo N2 S4 -","- H32 Mo4 N8 S16 -","4","0.5","","Belougne, P; Chezeau, N; Lapasset, J","Nouvel affinement de la structure cristalline du thiomolybdate d'ammonium","Acta Crystallographica B (24,1968-38,1982)","1976","32","","3087","3088","10.1107/S056774087600959X","","","","","","0.067","","","","","","","","","","","","","","","has coordinates","130149","2020-10-21","18:00:00",""
"1004035","10.023","","10.023","","25.471","","90","","90","","120","","2216","","","","","","","","","","","","","4","R -3 c :H","-R 3 2""c","167","","Barium dihydroxotrioxoruthenate(VI)","","- Ba H2 O5 Ru -","- Ba H2 O5 Ru -","- Ba18 H36 O90 Ru18 -","18","0.5","","Nowogrocki, G.; Abraham, F.; Trehoux, J.; Thomas, D.","Configuration de l'ion ruthenate: structure cristalline du dihydroxotrioxoruthenate(VI) de baryum, Ba (Ru O~3~ (O H)~2~)","Acta Crystallographica B (24,1968-38,1982)","1976","32","","2413","2419","10.1107/S0567740876007875","","","","","","0.023","","","","","","","","","","","","","","","has coordinates","191024","2020-10-21","18:00:00",""
"1004038","10.481","0.009","7.183","0.005","9.273","0.005","93.1","0.03","90","","90","","697.1","","","","","","","","","","","","","3","P 21 1 1","P 2xa","4","","Potassium tetrachloroaluminate","","- Al Cl4 K -","- Al Cl4 K -","- Al4 Cl16 K4 -","4","2","","Mairesse, G; Barbier, P; Wignacourt, J P","Potassium tetrachloroaluminate","Acta Crystallographica B (24,1968-38,1982)","1978","34","","1328","1330","10.1107/S0567740878005464","","","","","","0.035","","","","","","","","","","","","","","","has coordinates","130149","2020-10-21","18:00:00",""
"1004039","10.513","0.009","10.838","0.007","10.965","0.011","99.21","0.03","135.48","0.03","97.15","0.03","811.7","","","","","","","","","","","","","5","P 1","P 1","1","","Potassium tetrakis(chlorosulfato)borate","","- B Cl4 K O12 S4 -","- B Cl4 K O12 S4 -","- B2 Cl8 K2 O24 S8 -","2","2","","Mairesse, G; Drache, M","The crystal structure of potassium tetrachlorosulfatoborate, K (B (S O~3~ Cl)~4~)","Acta Crystallographica B (24,1968-38,1982)","1978","34","","1771","1776","10.1107/S0567740878006676","","","","","","0.035","","","","","","","","","","","","","","","has coordinates","130149","2020-10-21","18:00:00",""
"1004041","8.126","0.004","7.978","0.003","6.762","0.004","103.36","0.03","90.98","0.03","97.86","0.03","422","","","","","","","","","","","","","5","P -1","-P 1","2","","Tripotassium imidobis(sulfonate) hydrate","","- H2 K3 N O7 S2 -","- H2 K3 N O7 S2 -","- H4 K6 N2 O14 S4 -","2","1","","Barbier, P; Parent, Y; Mairesse, G","Crystal structure of K~3~ N (S O~3~)~2~ H~2~ O (I) and refinement of the crystal structure of K~2~ N H (S O~3~)~2~ (II)","Acta Crystallographica B (24,1968-38,1982)","1979","35","","1308","1312","10.1107/S0567740879006324","","","","","","0.029","","","","","","","","","","","","","","","has coordinates","130149","2020-10-21","18:00:00",""
"1004042","12.456","0.005","7.483","0.004","7.185","0.004","90","","91.24","0.02","90","","669.5","","","","","","","","","","","","","5","P 1 2/c 1","-P 2yc","13","","Dipotassium imidobis(sulfonate)","","- H K2 N O6 S2 -","- H K2 N O6 S2 -","- H2 K4 N2 O12 S4 -","2","0.5","","Barbier, P; Parent, Y; Mairesse, G","Crystal structure of K~3~ N (S O~3~)~2~ H~2~ O (I) and fefinement of the crystal structure of K~2~ N H (S O~3~)~2~ (II)","Acta Crystallographica B (24,1968-38,1982)","1979","35","","1308","1312","10.1107/S0567740879006324","","","","","","0.043","","","","","","","","","","","","","","","has coordinates","130149","2020-10-21","18:00:00",""
"1004043","9.886","0.003","6.617","0.002","10.322","0.003","90","","90","","90","","675.2","","","","","","","","","","","","","3","P 21 21 21","P 2ac 2ab","19","","Sodium tetrachloroaluminate","","- Al Cl4 Na -","- Al Cl4 Na -","- Al4 Cl16 Na4 -","4","1","","Mairesse, G; Barbier, P; Wignacourt, J P","Comparison of the crystal structures of alkaline (M = Li, Na, K, Rb, Cs) and Pseudo-alkaline (M = N O, N H~4~) Tetrachloroaluminates, M Al Cl~4~","Acta Crystallographica B (24,1968-38,1982)","1979","35","","1573","1580","10.1107/S0567740879007160","","","","","","0.025","","","","","","","","","","","","","","","has coordinates","130149","2020-10-21","18:00:00",""
"1004044","11.641","0.008","7.116","0.005","9.373","0.007","90","","90","","90","","776.4","","","","","","","","","","","","","3","P n m a","-P 2ac 2n","62","","Caesium tetrachloroaluminate","","- Al Cl4 Cs -","- Al Cl4 Cs -","- Al4 Cl16 Cs4 -","4","0.5","","Mairesse, G; Barbier, P; Wignacourt, J P","Comparison of the crystal structures of alkaline (M = Li, Na, K, Rb, Cs) and Pseudo-alkaline (M = N O, N H~4~) Tetrachloroaluminates, M Al Cl~4~","Acta Crystallographica B (24,1968-38,1982)","1979","35","","1573","1580","10.1107/S0567740879007160","","","","","","0.047","","","","","","","","","","","","","","","has coordinates","130149","2020-10-21","18:00:00",""
"1004045","9.997","0.003","5.477","0.002","18.443","0.01","90","","90","","90","","1009.8","","","","","","","","","","","","","4","P n a m","-P 2c 2n","62","","Indium hydrogenbis(sulfate) tetrahydrate","","- H9 In O12 S2 -","- H8.5 In O12 S2 -","- H34 In4 O48 S8 -","4","0.5","","Tudo, J; Jolibois, B; Laplace, G; Nowogrocki, G","Structure cristalline du sulfate acide d'indium(III) hydrate","Acta Crystallographica B (24,1968-38,1982)","1979","35","","1580","1583","10.1107/S0567740879007172","","","","","","0.033","","","","","","","","","","","","","","","has coordinates","130149","2020-10-21","18:00:00",""
"1004048","6.852","0.015","11.984","0.008","6.996","0.006","90","","113.38","0.05","90","","527.3","","","","","","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","Potassium Diaquatetrabromoindate","","- Br4 H4 In K O2 -","- Br4 H4 In K O2 -","- Br8 H8 In2 K2 O4 -","2","0.5","","Wignacourt, J P; Mairesse, G; Barbier, P","Potassium Diaquatetrabromoindate(III)","Acta Crystallographica B (24,1968-38,1982)","1980","36","","669","671","10.1107/S0567740880004062","","","","","","0.046","","","","","","","","","","","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"1004053","8.963","0.007","15.644","0.015","9.131","0.006","90","","108.28","0.05","90","","1215.7","","","","","","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","Triammonium indium sulfate","","- H12 In N3 O12 S3 -","- H12 In N3 O12 S3 -","- H48 In4 N12 O48 S12 -","4","1","","Jolibois, B; Laplace, G; Abraham, F; Nowogrocki, G","The Low-Temperature Forms of some M(I)~3~ M(III) (X O~4~)~3~ Compounds: Structure of Triammonium indium(III) Trisulfate","Acta Crystallographica B (24,1968-38,1982)","1980","36","","2517","2519","10.1107/S0567740880009338","","","","","","0.015","","","","","","","","","","","","","","","has coordinates","130149","2020-10-21","18:00:00",""
"1004054","8.832","0.005","8.388","0.004","20.765","0.008","90","","91.89","0.05","90","","1537.5","","","","","","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","Lithium tetrakis(chlorosulfato)borate","","- B Cl4 Li O12 S4 -","- B Cl4 Li O12 S4 -","- B4 Cl16 Li4 O48 S16 -","4","1","","Mairesse, G; Drache, M","Lithium Tetrakis(chlorosulfato)borate","Acta Crystallographica B (24,1968-38,1982)","1980","36","","2767","2768","10.1107/S0567740880009958","","","","","","0.04","","","","","","","","","","","","","","","has coordinates","130149","2020-10-21","18:00:00",""
"1006111","8.611","0.0003","4.9933","0.0002","16.1507","0.0007","90","","110.206","0.003","90","","651.7","","","","","","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","Titanium bis(hydrogenphosphate(V)) hydrate - α","","- H4 O9 P2 Ti -","- H8 O9 P2 Ti -","- H32 O36 P8 Ti4 -","4","1","","Salvadó, M. A.; Pertierra, P.; García-Granda, S.; García, J. R.; Rodríguez, J.; Fernández-Díaz, M. T.","Neutron powder diffraction study of α-Ti(HPO~4~)~2~.(H~2~O) and α-Hf(HPO~4~)~2~.(H~2~O); H-atom positions","Acta Crystallographica, Section B: Structural Science","1996","52","5","896","898","10.1107/s0108768196006702","","","","","","0.01","","","","","","","","","","","","","","","has coordinates","200140","2020-10-21","18:00:00",""
"1006112","8.9955","0.0005","5.2439","0.0003","16.224","0.001","90","","111.234","0.004","90","","713.4","","","","","","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","Hafnium bis(hydrogenphosphate(V)) hydrate - α","","- H4 Hf O9 P2 -","- H8 Hf O9 P2 -","- H32 Hf4 O36 P8 -","4","1","","Salvadó, M. A.; Pertierra, P.; García-Granda, S.; García, J. R.; Rodríguez, J.; Fernández-Díaz, M. T.","Neutron powder diffraction study of α-Ti(HPO~4~)~2~.(H~2~O) and α-Hf(HPO~4~)~2~.(H~2~O); H-atom positions","Acta Crystallographica, Section B: Structural Science","1996","52","5","896","898","10.1107/s0108768196006702","","","","","","0.009","","","","","","","","","","","","","","","has coordinates","200140","2020-10-21","18:00:00",""
"1007000","16.05","0.01","12.33","0.01","10.87","0.01","90","0","90","0","90","0","2151.1","","","","","","","","","","","","","4","P n m a","-P 2ac 2n","62","","STRONTIUM CYCLO-TRIPHOSPHATE HEPTAHYDRATE","","- H14 O25 P6 Sr3 -","- H14 O25 P6 Sr3 -","- H56 O100 P24 Sr12 -","4","0.5","","Tordjman, I; Durif, A; Guitel, J C","Structure cristalline du trimetaphosphate de strontium heptahydrate Sr~3~ (P~3~ O~9~)~2~ (H~2~ O)","Acta Crystallographica B (24,1968-38,1982)","1976","32","","205","208","10.1107/S0567740876002604","","","","","","0.066","","","","","","","","","","","","","","","has coordinates","130149","2020-10-21","18:00:00",""
"1007001","4.286","","8.618","","15.945","","90","","95.68","","90","","586.1","","","","","","","","","","","","","3","P 1 21/c 1","-P 2ybc","14","","Molybdenum ditellurium oxide","","- Mo O7 Te2 -","- Mo O7 Te2 -","- Mo4 O28 Te8 -","4","1","","Arnaud, Y; Averbuch-Pouchot, M T; Durif, A; Guidot, J","Structure cristalline de l'ox de mixte de molybdene-tellure: Mo Te~2~ O~7~","Acta Crystallographica B (24,1968-38,1982)","1976","32","","1417","1420","10.1107/S0567740876005475","","","","","","0.037","","","","","","","","","","","","","","","has coordinates","130149","2020-10-21","18:00:00",""
"1007002","11.074","0.008","11.965","0.009","7.35","0.006","90","","102.18","0.03","90","","952","","","","","","","","","","","","","3","P 1 21/n 1","-P 2yn","14","","POTASSIUM CYCLO-TRIPHOSPHATE","","- K3 O9 P3 -","- K3 O9 P3 -","- K12 O36 P12 -","4","1","","Bagieu-Beucher, M; Tordjman, I; Durif, A; Guitel, J C","Structure cristalline du trimetaphosphate de potassium K~3~ P~3~ O~9~","Acta Crystallographica B (24,1968-38,1982)","1976","32","","1427","1430","10.1107/S0567740876005505","","","","","","0.04","","","","","","","","","","","","","","","has coordinates","130149","2020-10-21","18:00:00",""
"1007003","12.285","0.003","12.285","0.003","5.494","0.001","90","","90","","120","","718.1","","","","","","","","","","","","","4","P -3","-P 3","147","","CADMIUM CYCLO-TRIPHOSPHATE 14-HYDRATE","","- Cd3 H28 O32 P6 -","- Cd3 H53.332 O30.333 P6 -","- Cd3 H53.332 O30.333 P6 -","1","0.166667","","Averbuch-Pouchot, M T; Durif, A; Guitel, J C","Etude a basse temperature du trimetaphosphate de cadmium tetradeca- hydrate Cd~3~ (P~3~ O~9~)~2~ (H~2~ O)~14~","Acta Crystallographica B (24,1968-38,1982)","1976","32","","1533","1535","10.1107/S0567740876005712","","","","","","0.039","","","","","","","","","","","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"1007004","12.197","0.002","12.197","0.002","5.47","0.001","90","","90","","120","","704.7","","","","","","","","","","","","","4","P -3","-P 3","147","","CADMIUM CYCLO-TRIPHOSPHATE 14-HYDRATE","","- Cd3 H28 O32 P6 -","- Cd3 H53.332 O30.333 P6 -","- Cd3 H53.332 O30.333 P6 -","1","0.166667","","Averbuch-Pouchot, M T; Durif, A; Guitel, J C","Etude a basse temperature du trimetaphosphate de cadmium tetradeca- hydrate Cd~3~ (P~3~ O~9~)~2~ (H~2~ O)~14~","Acta Crystallographica B (24,1968-38,1982)","1976","32","","1533","1535","10.1107/S0567740876005712","","","","","","0.039","","","","","","","","","","","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"1007005","12.199","0.005","13.047","0.005","10.537","0.005","90","","90","","90","","1677.1","","","","","","","","","","","","","5","P b c a","-P 2ac 2ab","61","","Dilithium ammonium catena-phosphate","","- H4 Li2 N O9 P3 -","- H4 Li2 N O9 P3 -","- H32 Li16 N8 O72 P24 -","8","1","","Averbuch-Pouchot, M T; Durif, A; Guitel, J C","Structure cristalline du polyphosphate de lithium-ammonium, Li~2~ N H~4~ (P O~3~)~3~","Acta Crystallographica B (24,1968-38,1982)","1976","32","","2440","2443","10.1107/S0567740876007930","","","","","","0.043","","","","","","","","","","","","","","","has coordinates","130149","2020-10-21","18:00:00",""
"1007006","7.547","0.004","11.975","0.006","13.068","0.008","108.58","0.08","100.35","0.08","95.54","0.08","1086.2","","","","","","","","","","","","","4","P -1","-P 1","2","","BARIUM CYCLO-TRIPHOSPHATE HEXAHYDRATE","","- Ba3 H12 O24 P6 -","- Ba3 H12 O24 P6 -","- Ba6 H24 O48 P12 -","2","1","","Masse, R; Guitel, J C; Durif, A","Trimetaphosphate de baryum hexahydrate","Acta Crystallographica B (24,1968-38,1982)","1976","32","","1892","1894","10.1107/S0567740876006614","","","","","","0.042","","","","","","","","","","","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"1007007","9.424","0.008","17.87","0.01","7.762","0.007","90","","107.72","0.01","90","","1245.2","","","","","","","","","","","","","4","P 1 21/n 1","-P 2yn","14","","CADMIUM CYCLO-TRIPHOSPHATE DECAHYDRATE","","- Cd3 H20 O28 P6 -","- Cd3 H20 O28 P6 -","- Cd6 H40 O56 P12 -","2","0.5","","Averbuch-Pouchot, M T; Durif, A; Guitel, J C","Trimetaphosphate de cadmium decahydrate","Acta Crystallographica B (24,1968-38,1982)","1976","32","","1894","1896","10.1107/S0567740876006626","","","","","","0.028","","","","","","","","","","","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"1007009","12.202","0.008","8.645","0.003","8.949","0.003","90","","117.41","0.05","90","","838","","","","","","","","","","","","","5","C 1 2/c 1","-C 2yc","15","","Ammonium diberyllium triphosphate","","- Be2 H4 N O10 P3 -","- Be2 H4 N O10 P3 -","- Be8 H16 N4 O40 P12 -","4","0.5","","Averbuch-Pouchot, M T; Durif, A; Coing-Boyat, J; Guitel, J C","Phosphoberyllate d'ammonium","Acta Crystallographica B (24,1968-38,1982)","1977","33","","203","205","10.1107/S0567740877003070","","","","","","0.02","","","","","","","","","","","","","","","has coordinates","200452","2020-10-21","18:00:00",""
"1007010","7.916","0.005","12.647","0.01","10.672","0.009","90","","110.34","0.08","90","","1001.8","","","","","","","","","","","","","5","C 1 2/c 1","-C 2yc","15","","PRASEODYMIUM AMMONIUM CYCLO-TETRAPHOSPHATE","","- H4 N O12 P4 Pr -","- H4 N O12 P4 Pr -","- H16 N4 O48 P16 Pr4 -","4","0.5","","Masse, R.; Guitel, J. C.; Durif, A.","Structure cristalline du tetrametaphosphate de praseodyme-ammonium, PrNH~4~P~4~O~12~. Donnees cristallographiques de PrNH~4~P~4~O~12~","Acta Crystallographica B (24,1968-38,1982)","1977","33","2","630","632","10.1107/S056774087700435X","","","","","","0.045","","","","","","","","","","","","","","","has coordinates","188424","2020-10-21","18:00:00",""
"1007011","9.333","0.005","7.779","0.005","7.526","0.005","106.28","0.03","105.37","0.03","94.14","0.03","499.4","","","","","","","","","","","","","5","P -1","-P 1","2","","Barium hydrogen bis(chromato)phosphate hydrate","","- Ba Cr2 H3 O11 P -","- Ba Cr2 H3 O11 P -","- Ba2 Cr4 H6 O22 P2 -","2","1","","Averbuch-Pouchot, M T; Durif, A; Guitel, J C","Existence d'un nouvel anion condense: Cr~2~ P O~10~ . Structures cristallines de deux phosphochromates de baryum: Ba H Cr~2~ P O~10~ . H~2~ O et Ba H Cr~2~ P O~10~ . 3 H~2~ O","Acta Crystallographica B (24,1968-38,1982)","1977","33","","1431","1435","10.1107/S0567740877006232","","","","","","0.041","","","","","","","","","","","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"1007012","10.189","0.005","8.207","0.005","7.749","0.005","108.8","0.03","107.14","0.03","89.04","0.03","584","","","","","","","","","","","","","5","P -1","-P 1","2","","Barium hydrogen bis(chromato)phosphate trihydrate","","- Ba Cr2 H7 O13 P -","- Ba Cr2 H7 O13 P -","- Ba2 Cr4 H14 O26 P2 -","2","1","","Averbuch-Pouchot, M T; Durif, A; Guitel, J C","Existence d'un nouvel anion condense: Cr~2~ P O~10~ . Structures cristallines de deux phosphochromates de baryum: Ba H Cr~2~ P O~10~ . H~2~ O et Ba H Cr~2~ P O~10~ . 3 H~2~ O","Acta Crystallographica B (24,1968-38,1982)","1977","33","","1431","1435","10.1107/S0567740877006232","","","","","","0.059","","","","","","","","","","","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"1007013","11.643","0.008","4.918","0.004","8.705","0.005","90","","119.27","0.05","90","","434.8","","","","","","","","","","","","","5","P 1 2/a 1","-P 2ya","13","","ALUMINIUM AMMONIUM HYDROGENTRIPHOSPHATE","","- Al H5 N O10 P3 -","- Al H11 N O10 P3 -","- Al2 H22 N2 O20 P6 -","2","0.5","","Averbuch-Pouchot, M T; Durif, A; Guitel, J C","Structure cristalline d'un tripolyphosphate acide d'aluminium-ammonium: Al (N H~4~) H P~3~ O~10~","Acta Crystallographica B (24,1968-38,1982)","1977","33","","1436","1438","10.1107/S0567740877006244","","","","","","0.066","","","","","","","","","","","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"1007014","21.35","0.03","7.163","0.003","18.35","0.02","90","","121.72","0.05","90","","2387.1","","","","","","","","","","","","","5","C 1 2/c 1","-C 2yc","15","","BARIUM SILVER CYCLO-TRIPHOSPHATE TETRAHYDRATE","","- Ag Ba H8 O13 P3 -","- Ag Ba H8 O13 P3 -","- Ag8 Ba8 H64 O104 P24 -","8","1","","Seethanen, D; Durif, A; Guitel, J C","Structure cristalline du trimetaphosphate de baryum-argent tetrahydrate. Ba Ag P~3~ O~9~ (H~2~ O)~4~","Acta Crystallographica B (24,1968-38,1982)","1977","33","","2716","2719","10.1107/S0567740877009364","","","","","","0.035","","","","","","","","","","","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"1007015","7.508","0.001","12.684","0.002","9.53","0.002","90","","90","","90","","907.6","","","","","","","","","","","","","4","P m c n","-P 2n 2a","62","","Cadmium caesium cyclo-triphosphate","","- Cd Cs O9 P3 -","- Cd Cs O9 P3 -","- Cd4 Cs4 O36 P12 -","4","0.5","","Averbuch-Pouchot, M T; Durif, A","Structure cristalline du trimetaphosphate de cadmium caesium Cd Cs P~3~ O~9~","Acta Crystallographica B (24,1968-38,1982)","1977","33","","3114","3116","10.1107/S056774087701036X","","","","","","0.032","","","","","","","","","","","","","","","has coordinates","130149","2020-10-21","18:00:00",""
"1007016","8.496","0.003","11.249","0.008","5.858","0.003","90","","90","","90","","559.9","","","","","","","","","","","","","4","P m a n","-P 2ab 2","53","","Barium hexahydrogen cyclo-14-oxotetraarsenate","","- As4 Ba H6 O14 -","- As4 Ba H3 O14 -","- As8 Ba2 H6 O28 -","2","0.25","","Blum, D; Durif, A; Guitel, J C","Un arseniate acide de baryum Ba H~6~ As~4~ O~14~ . Un nouveau type d'anion cyclique: As~4~ O~14~","Acta Crystallographica B (24,1968-38,1982)","1977","33","","3222","3224","10.1107/S0567740877010619","","","","","","0.051","","","","","","","","","","","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"1007017","6.959","0.005","12.853","0.009","4.839","0.005","90","","106.79","0.01","90","","414.4","","","","","","","","","","","","","3","P 1 21/n 1","-P 2yn","14","","Beryllium catena-phosphate - II","","- Be O6 P2 -","- Be O6 P2 -","- Be4 O24 P8 -","4","1","","Averbuch-Pouchot, M T; Durif, A; Tordjman, I","Structure cristalline du polyphosphate de beryllium: Be (P O~3~)~2~ (II)","Acta Crystallographica B (24,1968-38,1982)","1977","33","","3462","3464","10.1107/S0567740877011200","","","","","","0.034","","","","","","","","","","","","","","","has coordinates","130149","2020-10-21","18:00:00",""
"1007018","12.444","0.004","10.978","0.002","9.624","0.003","90","","124.41","0.02","90","","1084.7","","","","","","","","","","","","","5","C 1 2/m 1","-C 2y","12","","Tetrapotassium zinc bis(cyclo-triphosphate) tetrahydrate","","- H8 K4 O22 P6 Zn -","- H8 K4 O22 P6 Zn -","- H16 K8 O44 P12 Zn2 -","2","0.25","","Seethanen, D; Durif, A; Averbuch-Pouchot, M T","Structure cristalline du trimetaphosphate mixte de zinc-potassium tetrahydrate: K~4~ Zn (P~3~ O~9~)~2~ (H~2~ O)~3~","Acta Crystallographica B (24,1968-38,1982)","1978","34","","14","17","10.1107/S0567740878002204","","","","","","0.042","","","","","","","","","","","","","","","has coordinates","130149","2020-10-21","18:00:00",""
"1007019","11.1","0.02","10.71","0.02","7.224","0.005","90","","100.2","0.1","90","","845.2","","","","","","","","","","","","","5","P 1 21/n 1","-P 2yn","14","","Nickel disodium tetrakis(dihydrogenphosphate) tetrahydrate","","- H16 Na2 Ni O20 P4 -","- H16 Na2 Ni O20 P4 -","- H32 Na4 Ni2 O40 P8 -","2","0.5","","Boudjada, A; Durif, A; Guitel, J C","Structure cristalline d'un monophosphate acide mixte de nickel-sodium tetrahydrate Na~2~ Ni H~8~ (P O~4~)~4~ (H~2~ O)~4~","Acta Crystallographica B (24,1968-38,1982)","1978","34","","17","20","10.1107/S0567740878002216","","","","","","0.036","","","","","","","","","","","","","","","has coordinates","130149","2020-10-21","18:00:00",""
"1007022","7.34","0.01","17.77","0.02","7.18","0.01","90","","95.24","0.05","90","","932.6","","","","","","","","","","","","","5","P 1 21/n 1","-P 2yn","14","","Barium potassium cyclo-triphosphate hydrate","","- Ba H2 K O10 P3 -","- Ba H2 K O10 P3 -","- Ba4 H8 K4 O40 P12 -","4","1","","Seethanen, D; Durif, A","Structure cristalline du trimetaphosphate de baryum-potassium monohydrate: Ba K P~3~ O~9~ (H~2~ O)","Acta Crystallographica B (24,1968-38,1982)","1978","34","","1091","1093","10.1107/S0567740878004987","","","","","","0.064","","","","","","","","","","","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"1007024","8.032","0.005","7.013","0.005","7.202","0.005","109.36","0.08","104.46","0.08","96","0.08","362.7","","","","","","","","","","","","","4","P -1","-P 1","2","","Barium dihydrogenphosphate","","- Ba H4 O8 P2 -","- Ba H4 O8 P2 -","- Ba2 H8 O16 P4 -","2","1","","Durif, A; Guitel, J C","Structure de la forme triclinique du monophosphate acide de baryum","Acta Crystallographica B (24,1968-38,1982)","1978","34","","1671","1672","10.1107/S0567740878006287","","","","","","0.033","","","","","","","","","","","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"1007025","9.109","0.002","13.543","0.002","8.814","0.002","102.21","0.01","113.35","0.01","95.92","0.01","954.3","","","","","","","","","","","","","5","P -1","-P 1","2","","Zinc potassium hydrogenbis(phosphate) hydrate (2/1/1/2.5)","","- H6 K O10.5 P2 Zn2 -","- H4.5 K O10.5 P2 Zn2 -","- H18 K4 O42 P8 Zn8 -","4","2","","Tordjman, I; Durif, A; Averbuch-Pouchot, M T; Guitel, J C","Structure cristalline du monophosphate de zinc-potassium: Zn~2~ K H (P O~4~)~2~ (H~2~ O)~2.5~","Acta Crystallographica B (24,1968-38,1982)","1975","31","","1143","1148","10.1107/S0567740875004682","","","","","","0.06","","","","","","","","","","","","","","","has coordinates","130149","2020-10-21","18:00:00",""
"1007026","7.8","0.005","7.796","0.005","9.276","0.005","115.15","0.05","115.15","0.05","88.93","0.05","453.1","","","","","","","","","","","","","4","P -1","-P 1","2","","SILVER CYCLO-TRIPHOSPHATE HYDRATE","","- Ag3 H2 O10 P3 -","- Ag3 H O10 P3 -","- Ag6 H2 O20 P6 -","2","1","","Bagieu-Beucher, M; Durif, A; Guitel, J C","Structure cristalline du trimetaphosphate d'argent monohydrate, Ag~3~ P~3~ O~9~ H~2~ O","Acta Crystallographica B (24,1968-38,1982)","1975","31","","2264","2267","10.1107/S0567740875007364","","","","","","0.048","","","","","","","","","","","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"1007027","26.52","0.03","7.625","0.005","12.92","0.01","90","","100.93","0.05","90","","2565.2","","","","","","","","","","","","","5","C 1 2/c 1","-C 2yc","15","","DIBARIUM ZINC CYCLO-TRIPHOSPHATE DECAHYDRATE","","- Ba2 H20 O28 P6 Zn -","- Ba2 H20 O28 P6 Zn -","- Ba8 H80 O112 P24 Zn4 -","4","0.5","","Durif, A; Averbuch-Pouchot, M T; Guitel, J C","Structure cristalline du trimetaphosphate de baryum-zinc decahydrate Ba~2~ Zn (P~3~ O~9~)~2~ (H~2~ O)~10~","Acta Crystallographica B (24,1968-38,1982)","1975","31","","2680","2682","10.1107/S056774087500845X","","","","","","0.059","","","","","","","","","","","","","","","has coordinates","186636","2020-10-21","18:00:00",""
"1007028","9.485","0.002","9.419","0.002","9.379","0.002","111.73","0.02","106.25","0.02","106.8","0.02","671","","","","","","","","","","","","","4","P -1","-P 1","2","","Dicopper dilithium cyclo-hexaphosphate","","- Cu2 Li2 O18 P6 -","- Cu2 Li2 O18 P6 -","- Cu4 Li4 O36 P12 -","2","1","","Laugt, M; Durif, A","Structure cristalline de l'hexametaphosphate de cuivrelithium, C U L P~6~ O~18~","Acta Crystallographica B (24,1968-38,1982)","1974","30","","2118","2121","10.1107/S0567740874006571","","","","","","0.034","","","","","","","","","","","","","","","has coordinates","130149","2020-10-21","18:00:00",""
"1007030","6.968","0.005","7.148","0.005","6.544","0.005","110.82","0.03","96.11","0.03","91.05","0.03","302.4","","","","","","","","","","","","","3","P -1","-P 1","2","","Silver dichromate","","- Ag2 Cr2 O7 -","- Ag2 Cr2 O7 -","- Ag4 Cr4 O14 -","2","1","","Durif, A; Averbuch-Pouchot, M T","Structure du dichromate d'argent: Ag~2~ Cr~2~ O~7~","Acta Crystallographica B (24,1968-38,1982)","1978","34","","3335","3337","10.1107/S0567740878010821","","","","","","0.037","","","","","","","","","","","","","","","has coordinates","130149","2020-10-21","18:00:00",""
"1007035","4.852","0.004","9.553","0.008","3.255","0.004","90","","91.96","","90","","150.8","","","","","","","","","","","","","3","P 1 21/m 1","-P 2yb","11","","Silver carbonate","","- C Ag2 O3 -","- C Ag2 O3 -","- C2 Ag4 O6 -","2","0.5","","Masse, R; Guitel, J C; Durif, A","Structure du carbonate d'argent","Acta Crystallographica B (24,1968-38,1982)","1979","35","","1428","1429","10.1107/S0567740879006592","","","","","","0.05","","","","","","","","","","","","","","","has coordinates","278158","2022-09-26","15:28:11",""
"1007036","14.4","0.02","16.31","0.02","9.831","0.005","90","","136.29","0.05","90","","1595.5","","","","","","","","","","","","","5","C 1 2/m 1","-C 2y","12","","Tetraammonium hexahydrogenhexaarsenatotetravanadate tetrahydrate","","- As6 H30 N4 O34 V4 -","- As6 H31.5 N4 O34 V4 -","- As12 H63 N8 O68 V8 -","2","0.25","","Durif, A; Averbuch-Pouchot, M T","Structure d'un arsenato vanadate d'ammonium. (N H~4~)~4~ H~6~ (As~6~ V~4~ O~30~) (H~2~ O)~4~","Acta Crystallographica B (24,1968-38,1982)","1979","35","","1441","1444","10.1107/S0567740879006658","","","","","","0.041","","","","","","","","","","","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"1007037","11.51","0.01","6.484","0.003","6.329","0.004","118.15","0.01","105.8","0.01","84.36","0.01","400.5","","","","","","","","","","","","","5","P -1","-P 1","2","","Tellurium(VI) hydroxide bis(diammonium hydrogenphosphate)","","- H24 N4 O14 P2 Te -","- H24 N4 O14 P2 Te -","- H24 N4 O14 P2 Te -","1","0.5","","Durif, A; Averbuch-Pouchot, M T; Guitel, J C","Structures de deux phosphotellurates. Te (O H)~6~ ((N H~4~)~2~ H P O~4~)~2~ Te (O H)~6~ (Na~2~ H P O~4~) (H~2~ O)","Acta Crystallographica B (24,1968-38,1982)","1979","35","","1444","1447","10.1107/S056774087900666X","","","","","","0.037","","","","","","","","","","","","","","","has coordinates","211100","2020-10-21","18:00:00",""
"1007038","5.908","0.003","5.908","0.003","15.09","0.01","90","","90","","120","","456.1","","","","","","","","","","","","","5","P 63","P 6c","173","","Tellurium(VI) hydroxide (disodium hydrogenphosphate) hydrate","","- H9 Na2 O11 P Te -","- H14 Na2 O11 P Te -","- H28 Na4 O22 P2 Te2 -","2","0.333333","","Durif, A; Averbuch-Pouchot, M T; Guitel, J C","Structures de deux phosphotellurates. Te (O H)~6~ ((N H~4~)~2~ H P O~4~)~2~ et Te (O H)~6~ (Na~2~ H P O~4~) (H~2~ O)","Acta Crystallographica B (24,1968-38,1982)","1979","35","","1444","1447","10.1107/S056774087900666X","","","","","","0.02","","","","","","","","","","","","","","","has coordinates","130149","2020-10-21","18:00:00",""
"1007039","11.94","0.02","13.21","0.01","16.63","0.01","102.46","0.05","97.31","0.05","88.61","0.05","2540.4","","","","","","","","","","","","","4","P -1","-P 1","2","","Hexaammonium hexahydrogendodecatungstate decahydrate","","- H50 N6 O52 W12 -","- H69 N6 O52 W12 -","- H138 N12 O104 W24 -","2","1","","Averbuch-Pouchot, M T; Tordjman, I; Durif, A; Guitel, J C","Structure d'un paratungstate d'ammonium (N H~4~)~6~ H~6~ W~12~ O~42~ (H~2~ O)~10~","Acta Crystallographica B (24,1968-38,1982)","1979","35","","1675","1677","10.1107/S0567740879007378","","","","","","0.04","","","","","","","","","","","","","","","has coordinates","130149","2020-10-21","18:00:00",""
"1007041","14.48","0.05","6.974","0.002","15.86","0.05","90","","93.25","0.03","90","","1599","","","","","","","","","","","","","5","C 1 2/c 1","-C 2yc","15","","Diammonium cadmium dichromate dihydrate","","- Cd Cr4 H12 N2 O16 -","- Cd Cr4 H12 N2 O16 -","- Cd4 Cr16 H48 N8 O64 -","4","0.5","","Blum, D; Durif, A; Guitel, J C","Structure du dichromate de cadmium et d'ammonium dihydrate: Cd (N H~4~)~2~ (Cr~2~ O~7~)~2~ (H~2~ O)~2~","Acta Crystallographica B (24,1968-38,1982)","1980","36","","137","139","10.1107/S0567740880002622","","","","","","0.029","","","","","","","","","","","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"1007044","11.65","0.05","10.85","0.05","8.56","0.01","101.23","0.05","99.44","0.05","105.48","0.05","995.7","","","","","","","","","","","","","4","P -1","-P 1","2","","Hexasodium decavanadate 18-hydrate","","- H36 Na6 O46 V10 -","- H36 Na6 O46 V10 -","- H36 Na6 O46 V10 -","1","0.5","","Durif, A; Averbuch-Pouchot, M T; Guitel, J C","Structure d'un Decavanadate d'Hexasodium Hydrate","Acta Crystallographica B (24,1968-38,1982)","1980","36","","680","682","10.1107/S0567740880004116","","","","","","0.03","","","","","","","","","","","","","","","has coordinates","130149","2020-10-21","18:00:00",""
"1007052","6.243","0.002","6.647","0.002","13.405","0.002","73.14","0.05","103.05","0.05","116.97","0.05","471.6","","","","","","","","","","","","","5","P -1","-P 1","2","","Dipotassium tellurium(VI) sulfate hexahydroxide","","- H6 K2 O10 S Te -","- H6 K2 O10 S Te -","- H12 K4 O20 S2 Te2 -","2","1","","Zilber, R; Durif, A; Averbuch-Pouchot, M T","Structure of Potassium Sulfate Tellurate: Te (O H)~6~ K~2~ S O~4~","Acta Crystallographica B (24,1968-38,1982)","1980","36","","2743","2745","10.1107/S0567740880009843","","","","","","0.048","","","","","","","","","","","","","","","has coordinates","130149","2020-10-21","18:00:00",""
"1007053","5.69","0.05","7.42","0.04","8.6","0.06","105.17","0.01","95.13","0.05","91.85","0.08","348.4","","","","","","","","","","","","","4","P -1","-P 1","2","","Cadmium decahydrogentetrakis(arsenate)","","- As4 Cd H10 O16 -","- As4 Cd H5 O16 -","- As4 Cd H5 O16 -","1","0.5","","Boudjada, A; Durif, A; Guitel, J C","Structure d'un Orthoarsenate Acide de Cadmium: Cd H~10~ (As O~4~)~4~","Acta Crystallographica B (24,1968-38,1982)","1980","36","","133","135","10.1107/S0567740880002609","","","","","","0.056","","","","","","","","","","","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"1007063","15.61","0.04","7.456","0.002","14.84","0.04","90","","108.01","0.05","90","","1642.6","","","","","","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","Tellurium tripotassium hexahydroxide cyclo-triphosphate dihydrate","","- H10 K3 O17 P3 Te -","- H10 K3 O17 P3 Te -","- H40 K12 O68 P12 Te4 -","4","1","","Boudjada, N.; Averbuch-Pouchot, M. T.; Durif, A.","Structure d'un Trimetaphosphate-Tellurate de Potassium Dihydrate Te (O H)~6~ K~3~ P~3~ O~9~ (H~2~ O)~2~","Acta Crystallographica B (24,1968-38,1982)","1981","37","","647","649","10.1107/S0567740881003774","","","","","","0.03","","","","","","","","","","","","","","","has coordinates","189207","2020-10-21","18:00:00",""
"1007064","13.741","0.008","6.631","0.002","11.405","0.007","90","","106.75","0.05","90","","995.1","","","","","","","","","","","","","5","C 1 c 1","C -2yc","9","","Tellurium diammonium hexahydroxide sulfate","","- H14 N2 O10 S Te -","- H28 N2 O10 S Te -","- H112 N8 O40 S4 Te4 -","4","1","","Zilber, R; Durif, A; Averbuch-Pouchot, M T","Structure of Ammonium Sulfate Tellurate Te (O H)~6~ (N H~4~)~2~ S O~4~","Acta Crystallographica B (24,1968-38,1982)","1981","37","","650","652","10.1107/S0567740881003786","","","","","","0.024","","","","","","","","","","","","","","","has coordinates","130149","2020-10-21","18:00:00",""
"1007071","12.053","0.005","7.205","0.001","12.354","0.006","90","","110.85","0.05","90","","1002.6","","","","","","","","","","","","","5","P 1 21/a 1","-P 2yab","14","","Thallium sulfate hexahydroxotellurate","","- H6 O10 S Te Tl2 -","- H6 O10 S Te Tl2 -","- H24 O40 S4 Te4 Tl8 -","4","1","","Zilber, R; Durif, A; Averbuch-Pouchot, M T","Structure of Thallium Sulfate Tellurate (Te (O H)~6~) (Tl~2~ S O~4~)","Acta Crystallographica B (24,1968-38,1982)","1982","38","","1554","1556","10.1107/S0567740882006359","","","","","","0.055","","","","","","","","","","","","","","","has coordinates","130149","2020-10-21","18:00:00",""
"1007072","8.24","0.01","11.38","0.01","5.906","0.008","90","","90","","90","","553.8","","","","","","","","","","","","","3","A c a m","-A 2 2ab","64","","Nickel vanadate","","- Ni3 O8 V2 -","- Ni3 O8 V2 -","- Ni12 O32 V8 -","4","","","Fuess, H; Bertaut, E F; Pauthenet, R; Durif, A","Structure aux Rayons X, Neutrons et Proprietes Magnetiques des Orthovanadates de Nickel et de Cobalt","Acta Crystallographica B (24,1968-38,1982)","1970","26","","2036","2046","10.1107/S0567740870005344","","","","","","0.124","","","","","","","","","","","","","","","has coordinates","130149","2020-10-21","18:00:00",""
"1007073","8.24","0.01","11.38","0.01","5.906","0.008","90","","90","","90","","553.8","","","","","","","","","","","","","3","A c a m","-A 2 2ab","64","","Nickel vanadate","","- Ni3 O8 V2 -","- Ni3 O8 V2 -","- Ni12 O32 V8 -","4","","","Fuess, H; Bertaut, E F; Pauthenet, R; Durif, A","Structure aux Rayons X, Neutrons et Proprietes Magnetiques des Orthovanadates de Nickel et de Cobalt","Acta Crystallographica B (24,1968-38,1982)","1970","26","","2036","2046","10.1107/S0567740870005344","","","","","","0.06","","","","","","","","","","","","","","","has coordinates","130149","2020-10-21","18:00:00",""
"1007074","8.3","0.01","11.5","0.01","6.03","0.005","90","","90","","90","","575.6","","","","","","","","","","","","","3","A c a m","-A 2 2ab","64","","Cobalt vanadate","","- Co3 O8 V2 -","- Co3 O8 V2 -","- Co12 O32 V8 -","4","","","Fuess, H; Bertaut, E F; Pauthenet, R; Durif, A","Structure aux Rayons X, Neutrons et Proprietes Magnetiques des Orthovanadates de Nickel et de Cobalt","Acta Crystallographica B (24,1968-38,1982)","1970","26","","2036","2046","10.1107/S0567740870005344","","","","","","0.14","","","","","","","","","","","","","","","has coordinates","130149","2020-10-21","18:00:00",""
"1007075","8.3","0.01","11.5","0.01","6.03","0.005","90","","90","","90","","575.6","","","","","","","","","","","","","3","A c a m","-A 2 2ab","64","","Cobalt vanadate","","- Co3 O8 V2 -","- Co3 O8 V2 -","- Co12 O32 V8 -","4","","","Fuess, H; Bertaut, E F; Pauthenet, R; Durif, A","Structure aux Rayons X, Neutrons et Proprietes Magnetiques des Orthovanadates de Nickel et de Cobalt","Acta Crystallographica B (24,1968-38,1982)","1970","26","","2036","2046","10.1107/S0567740870005344","","","","","","0.025","","","","","","","","","","","","","","","has coordinates","130149","2020-10-21","18:00:00",""
"1007082","13.81","0.01","8.166","0.008","9.675","0.008","90","","90","","90","","1091.1","","","","","","","","","","","","","4","P c c n","-P 2ab 2ac","56","","Potassium tetrazinc phosphate","","- K O12 P3 Zn4 -","- K O12 P3 Zn4 -","- K4 O48 P12 Zn16 -","4","0.5","","Averbuch-Pouchot, M T; Durif, A","Structure du Monophosphate de Potassium-Zinc: K Zn~4~ (P O~4~)~3~","Acta Crystallographica B (24,1968-38,1982)","1979","35","","151","152","10.1107/S0567740879002806","","","","","","0.045","","","","","","","","","","","","","","","has coordinates","130149","2020-10-21","18:00:00",""
"1007083","7.712","0.003","7.712","0.003","14.644","0.008","90","","90","","120","","754.3","","","","","","","","","","","","","5","P 31","P 31","144","","Dipotassium hydrogenbis(chromato)arsenate","","- As Cr2 H K2 O10 -","- As Cr2 H K2 O10 -","- As3 Cr6 H3 K6 O30 -","3","1","","Averbuch-Pouchot, M T; Durif, A; Guitel, J C","Structure de l'Hydrogenobis(chromato)arsenate de Potassium K~2~ H Cr~2~ As O~10~ et Donnees Cristallographiques sur K~2~ H Cr~2~ P O~10~","Acta Crystallographica B (24,1968-38,1982)","1978","34","","3725","3727","10.1107/S0567740878011978","","","","","","0.054","","","","","","","","","","","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"1007086","15.56","0.01","8.358","0.003","13.72","0.01","90","","113.27","0.05","90","","1639.1","","","","","","","","","","","","","5","P 1 21/a 1","-P 2yab","14","","Rubidium cyclo-triphosphate telluric acid hydrate","","- H8 O16 P3 Rb3 Te -","- H6 O16 P3 Rb3 Te -","- H24 O64 P12 Rb12 Te4 -","4","1","","Boudjada, N; Durif, A","Structure d'un trimetaphosphate-tellurate de rubidium monohydrate: Te (O H)~6~ Rb~3~ P~3~ H~2~ O","Acta Crystallographica B (24,1968-38,1982)","1982","38","","595","597","10.1107/S0567740882003458","","","","","","0.04","","","","","","","","","","","","","","","has coordinates","130149","2020-10-21","18:00:00",""
"1007088","7.951","0.004","12.645","0.008","4.922","0.002","90","","100.92","0.05","90","","485.9","","","","","","","","","","","","","4","P 1 21/n 1","-P 2yn","14","","Manganese(III) hydrogen diphosphate","","- H Mn O7 P2 -","- H Mn O7 P2 -","- H4 Mn4 O28 P8 -","4","1","","Durif, A; Averbuch-Pouchot, M T","Structure du Diphosphate Acide de Manganese(III): Mn H P~2~ O~7~","Acta Crystallographica B (24,1968-38,1982)","1982","38","","2883","2885","10.1107/S0567740882010206","","","","","","0.028","","","","","","","","","","","","","","","has coordinates","130149","2020-10-21","18:00:00",""
"1007226","7.999","0.003","7.956","0.003","6.733","0.003","115.18","0.05","80.55","0.05","96.11","0.05","382.2","","","","","","","","","","","","","5","P -1","-P 1","2","","Cadmium dipotassium dichromate dihydrate","","- Cd Cr4 H4 K2 O16 -","- Cd Cr4 H4 K2 O16 -","- Cd Cr4 H4 K2 O16 -","1","0.5","","Durif, A; Averbuch-Pouchot, M T","Structure du dichromate de cadmium-potassium dihydrate. Cd K2 (Cr2 O7)2 (H2 O)","Acta Crystallographica B (24,1968-38,1982)","1979","35","","1456","1457","10.1107/S0567740879006713","","","","","","0.038","","","","","","","","","","","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"1007239","8.75","0.004","12.99","0.006","8.944","0.004","90","","90","","90.45","0.01","1016.6","","","","","","","","","","","","","3","P 1 1 21/b","-P 2bc","14","","Samarium pentaphosphate","","- O14 P5 Sm -","- O14 P5 Sm -","- O56 P20 Sm4 -","4","1","","Tranqui, D; Bagieu, M; Durif, A","Structure cristalline de l'ultraphosphate de Samarium Sm P5 O14","Acta Crystallographica B (24,1968-38,1982)","1974","30","","1751","1755","10.1107/S0567740874005747","","","","","","0.05","","","","","","","","","","","","","","","has coordinates","130149","2020-10-21","18:00:00",""
"1007243","11.67","0.01","11.67","0.01","12.12","0.01","90","","90","","120","","1429.5","","","","","","","","","","","","","5","P 63/m","-P 6c","176","","Tellurium hexahydroxide - trisodiumcyclo-triphosphate - water (1/2/6)","","- H18 Na6 O30 P6 Te -","- H15 Na6 O30 P6 Te -","- H30 Na12 O60 P12 Te2 -","2","0.166667","","Boudjada, N; Averbuch-Pouchot, M T; Durif, A","Structure du trimetaphosphate-tellurate de sodium hexahydrate Te (O H)6 (Na3 P3 O9)2 (H2 O)6","Acta Crystallographica B (24,1968-38,1982)","1981","37","","645","647","10.1107/S0567740881003762","","","","","","0.04","","","","","","","","","","","","","","","has coordinates","130149","2020-10-21","18:00:00",""
"1007250","11.957","0.005","11.957","0.005","12.27","0.005","90","","90","","90","","1754.2","","","","","","","","","","","","","4","P 41 21 2","P 4abw 2nw","92","","Trilead bis(cyclo-triphosphate(V)) trihydrate","","- H6 O21 P6 Pb3 -","- H6 O21 P6 Pb3 -","- H24 O84 P24 Pb12 -","4","0.5","","Brunel-Lauegt, M; Tordjman, I; Durif, A","Structure cristalline du trimetaphosphate de plomb trihydrate, Pb3 (P3 O9)2 (H2 O)3","Acta Crystallographica B (24,1968-38,1982)","1976","32","","3246","3249","10.1107/S0567740876010030","","","","","","0.07","","","","","","","","","","","","","","","has coordinates","186636","2020-10-21","18:00:00",""
"1007251","14.94","0.01","9.192","0.007","7.219","0.005","90","","90.79","0.01","90","","991.3","","","","","","","","","","","","","4","P 1 21/n 1","-P 2yn","14","","Cadmium barium tetrakis(catena-phosphate(V))","","- Ba Cd O12 P4 -","- Ba Cd O12 P4 -","- Ba4 Cd4 O48 P16 -","4","1","","Averbuch-Pouchot, M T; Durif, A; Guitel, J C","Structure cristalline du polyphophate de cadmium-baryum: Cd Ba (P O3)4","Acta Crystallographica B (24,1968-38,1982)","1975","31","","2453","2456","10.1107/S0567740875007789","","","","","","0.033","","","","","","","","","","","","","","","has coordinates","130149","2020-10-21","18:00:00",""
"1007252","10.766","0.008","10.316","0.008","8.525","0.005","111.39","0.05","115.08","0.05","70.19","0.05","779.2","","","","","","","","","","","","","4","P -1","-P 1","2","","Pentazinc bis(triphosphate(V)) 17-hydrate","","- H34 O37 P6 Zn5 -","- H34 O37 P6 Zn5 -","- H34 O37 P6 Zn5 -","1","0.5","","Averbuch-Pouchot, M T; Durif, A; Guitel, J C","Structure cristalline du tripolyphosphate de zinc heptadecahydrate: Zn5 (P3 O10)2 (H2 O)17","Acta Crystallographica B (24,1968-38,1982)","1975","31","","2482","2486","10.1107/S0567740875007832","","","","","","0.04","","","","","","","","","","","","","","","has coordinates","130149","2020-10-21","18:00:00",""
"1007266","6.886","0.002","9.494","0.003","6.797","0.002","110.07","0.02","104.69","0.02","86.68","0.02","403.5","","","","","","","","","","","","","4","P -1","-P 1","2","","Disodium potassium cyclo-triphosphate","","- K Na2 O9 P3 -","- K Na2 O9 P3 -","- K2 Na4 O18 P6 -","2","1","","Tordjman, I; Durif, A; Cavero-Ghersi, C","Structure cristalline du trimetaphosphate de sodiumpotassium: N A K P3 O9","Acta Crystallographica B (24,1968-38,1982)","1974","30","","2701","2704","10.1107/S0567740874007849","","","","","","0.018","","","","","","","","","","","","","","","has coordinates","130149","2020-10-21","18:00:00",""
"1008000","9.559","0.009","8.668","0.008","5.015","0.005","90","","90","","90","","415.5","","","","","","","","","","","","","2","P n m a","-P 2ac 2n","62","","MOLYBDENUM FLUORIDE","","- F6 Mo -","- F6 Mo -","- F24 Mo4 -","4","0.5","","Levy, J H; Taylor, J C; Wilson, P W","Structures of fluorides. IX. The orthorhombic form of molybdenum hexafluoride","Acta Crystallographica B (24,1968-38,1982)","1975","31","","398","401","10.1107/S0567740875002890","","","","","","0.11","","","","","","","","","","","","","","","has coordinates","130149","2020-10-21","18:00:00",""
"1008001","10.473","0.004","10.683","0.005","8.629","0.003","101.08","0.01","109.81","0.01","98.87","0.01","865.9","","","","","","","","","","","","","5","P -1","-P 1","2","","Zinc silver hydrogen triphosphate hydrate (2/.6/.4/1/9)","","- Ag0.62 H18.38 O19 P3 Zn2 -","- Ag0.62 H27.19 O19 P3 Zn2 -","- Ag1.24 H54.38 O38 P6 Zn4 -","2","1","","Averbuch-Pouchot, M T; Guitel, J C","Structure cristalline d'un tripolyphosphate acide mixte zinc-argent nonahydrate: Zn~2~ Ag~0.62~ H~0.38~ P~3~ O~10~ (H~2~ O)~9~","Acta Crystallographica B (24,1968-38,1982)","1976","32","","2270","2274","10.1107/S0567740876007577","","","","","","0.041","","","","","","","","","","","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"1008005","10.714","0.008","10.658","0.008","8.391","0.005","114.51","0.01","103.21","0.01","74.31","0.01","831.9","","","","","","","","","","","","","4","P -1","-P 1","2","","DIZINC HYDROGENTRIPHOSPHATE HEXAHYDRATE","","- H13 O16 P3 Zn2 -","- H6.5 O16 P3 Zn2 -","- H13 O32 P6 Zn4 -","2","1","","Averbuch-Pouchot, M T; Guitel, J C","Structure cristalline du tripolyphosphate acide de zinc hexahydrate, Zn~2~ H P~3~ O~10~ (H~2~ O)~6~","Acta Crystallographica B (24,1968-38,1982)","1976","32","","1670","1673","10.1107/S0567740876006213","","","","","","0.06","","","","","","","","","","","","","","","has coordinates","130149","2020-10-21","18:00:00",""
"1008006","12.407","0.002","7.198","0.001","5.812","0.001","90","","90","","90","","519","","","","","","","","","","","","","3","P n m a","-P 2ac 2n","62","","IRON TETRATHIOSILICATE","","- Fe2 S4 Si -","- Fe2 S4 Si -","- Fe8 S16 Si4 -","4","0.5","","Vincent, H; Bertaut, E","Polyhedral deformations in olivine-type compounds and the crystal structure of Fe~2~ Si S~4~ and Fe~2~ Ge S~4~","Acta Crystallographica B (24,1968-38,1982)","1976","32","","1749","1755","10.1107/S056774087600633X","","","","","","0.032","","","","","","","","","","","","","","","has coordinates","130149","2020-10-21","18:00:00",""
"1008007","12.467","0.002","7.213","0.001","5.902","0.001","90","","90","","90","","530.7","","","","","","","","","","","","","3","P n m a","-P 2ac 2n","62","","IRON TETRATHIOGERMANATE","","- Fe2 Ge S4 -","- Fe2 Ge S4 -","- Fe8 Ge4 S16 -","4","0.5","","Vincent, H; Bertaut, E","Polyhedral deformations in olivine-type compounds and the crystal structure of Fe~2~ Si S~4~ and Fe~2~ Ge S~4~","Acta Crystallographica B (24,1968-38,1982)","1976","32","","1749","1755","10.1107/S056774087600633X","","","","","","0.044","","","","","","","","","","","","","","","has coordinates","130149","2020-10-21","18:00:00",""
"1008008","9.525","0.002","9.989","0.003","9.461","0.002","90","","92.01","","90","","899.6","","","","","","","","","","","","","4","P 1 21/a 1","-P 2yab","14","","DILITHIUM MERCURY CATENA-PHOSPHATE","","- Hg Li2 O12 P4 -","- Hg Li2 O12 P4 -","- Hg4 Li8 O48 P16 -","4","1","","Averbuch-Pouchot, M T; Tordjman, I; Guitel, J C","Structures cristallines des polyphosphates de cadmium-lithium et de mercure-lithium Cd Li~2~ (P O~3~)~4~ et Hg Li~2~ (P O~3~)~4~","Acta Crystallographica B (24,1968-38,1982)","1976","32","","2953","2956","10.1107/S0567740876009357","","","","","","0.036","","","","","","","","","","","","","","","has coordinates","130149","2020-10-21","18:00:00",""
"1008009","9.495","0.003","10.15","0.01","9.375","0.003","90","","90","","90","","903.5","","","","","","","","","","","","","4","P n a m","-P 2c 2n","62","","DILITHIUM CADMIUM CATENA-PHOSPHATE","","- Cd Li2 O12 P4 -","- Cd Li2 O12 P4 -","- Cd4 Li8 O48 P16 -","4","0.5","","Averbuch-Pouchot, M T; Tordjman, I; Guitel, J C","Structures cristallines des polyphosphates de cadmium-lithium et de mercure-lithium Cd Li~2~ (P O~3~)~4~ et Hg Li~2~ (P O~3~)~4~","Acta Crystallographica B (24,1968-38,1982)","1976","32","","2953","2956","10.1107/S0567740876009357","","","","","","0.07","","","","","","","","","","","","","","","has coordinates","130149","2020-10-21","18:00:00",""
"1008010","12.506","0.005","12.506","0.005","12.506","0.005","90","","90","","90","","1955.9","","","","","","","","","","","","","4","P n -3 m :2","-P 4bc 2bc 3","224","","Aquaoxonium dodecatungstophosphate","","- H15 O46 P W12 -","- H15 O46 P W12 -","- H30 O92 P2 W24 -","2","0.0416667","","Brown, G M; Noe-Spirlet, M R; Busing, W R; Levy, H A","Dodecatungstophosphoric acid hexahydrate, (H~5~ O~2~)~3~ (P W~12~ O~40~), the true structure of Keggin's 'pentahydrate' from single crystal X-ray and neutron diffraction data","Acta Crystallographica B (24,1968-38,1982)","1977","33","","1038","1046","10.1107/S0567740877005330","","","","","","0.046","","","","","","","","","","","","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1008011","12.506","0.005","12.506","0.005","12.506","0.005","90","","90","","90","","1955.9","","","","","","","","","","","","","4","P n -3 m :2","-P 4bc 2bc 3","224","","Aquaoxonium dodecatungstophosphate","","- H15 O46 P W12 -","- H27 O46 P W12 -","- H54 O92 P2 W24 -","2","0.0416667","","Brown, G M; Noe-Spirlet, M R; Busing, W R; Levy, H A","Dodecatungstophosphoric acid hexahydrate, (H~5~ O~2~)~3~ (P W~12~ O~40~), the true structure of Keggin's 'pentahydrate' from single crystal X-ray and neutron diffraction data","Acta Crystallographica B (24,1968-38,1982)","1977","33","","1038","1046","10.1107/S0567740877005330","","","","","","0.059","","","","","","","","","","","","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1008012","10.454","0.005","10.675","0.005","8.629","0.004","101.14","0.02","109.85","0.02","99.03","0.02","862.5","","","","","","","","","","","","","5","P -1","-P 1","2","","SODIUM DIZINC TRIPHOSPHATE NONAHYDRATE","","- H18 Na O19 P3 Zn2 -","- H18 Na O19 P3 Zn2 -","- H36 Na2 O38 P6 Zn4 -","2","1","","Averbuch-Pouchot, M T; Guitel, J C","Structure cristalline du tripolyphosphate mixte zinc-sodium nonahydrate : Zn~2~ Na P~3~ O~10~ . 9 H~2~ O","Acta Crystallographica B (24,1968-38,1982)","1977","33","","1427","1431","10.1107/S0567740877006220","","","","","","0.041","","","","","","","","","","","","","","","has coordinates","130149","2020-10-21","18:00:00",""
"1008013","12.076","0.009","8.443","0.007","9.352","0.007","90","","112.1","0.01","90","","883.5","","","","","","","","","","","","","4","C 1 2/c 1","-C 2yc","15","","IRON(III) DIHYDROGENTRIPHOSPHATE HYDRATE","","- Fe H4 O11 P3 -","- Fe H4 O11 P3 -","- Fe4 H16 O44 P12 -","4","0.5","","Averbuch, M T; Guitel, J C","Un tripolyphosphate acide de fer Fe H~2~ P~3~ O~10~ . H~2~ O","Acta Crystallographica B (24,1968-38,1982)","1977","33","","1613","1615","10.1107/S0567740877006669","","","","","","0.043","","","","","","","","","","","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"1008014","10.038","0.002","14.431","0.002","8.1617","0.0006","90","","90.85","0.01","90","","1182.2","","","","","","","","","","","","","3","P 1 21/c 1","-P 2ybc","14","","Molybdenum tellurium oxide (5/1/16)","","- Mo5 O16 Te -","- Mo5 O16 Te -","- Mo20 O64 Te4 -","4","1","","Arnaud, Y; Guidot, J","Structure cristalline de l'oxyde mixte de molybdene-tellure: Mo~5~ Te O~16~","Acta Crystallographica B (24,1968-38,1982)","1977","33","","2151","2155","10.1107/S0567740877007936","","","","","","0.032","","","","","","","","","","","","","","","has coordinates","130149","2020-10-21","18:00:00",""
"1008015","4.8551","","4.8551","","4.5326","","90","","90","","120","","92.5","","","","","","","","","","","","","2","P 63 2 2","P 6c 2c","182","","MANGANESE NITRIDE (2/0.9)","","- Mn2 N0.86 -","- Mn2 N0.86 -","- Mn6 N2.58 -","3","0.25","","Eddine, M N; Bertaut, E F; Maunaye, M","Structure cristallographique de Mn~2~ N~0.86~","Acta Crystallographica B (24,1968-38,1982)","1977","33","","2696","2698","10.1107/S0567740877009261","","","","","","","","","","","","","","","","","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"1008016","2.8831","","2.9638","","4.1342","","90","","90","","90","","35.3","","","","","","","","","","","","","3","P n m m :2","-P 2c 2bc","59","","Chromium vanadium nitride (0.9/0.1/1)","","- Cr0.9375 N V0.0625 -","- Cr0.9375 N V0.0625 -","- Cr1.875 N2 V0.125 -","2","0.25","","Nasr Eddine, M; Bertaut, E F; Roubin, M; Paris, J","Etude cristallographique de Cr~1-x~ V~x~ N a basse temperature","Acta Crystallographica B (24,1968-38,1982)","1977","33","","3010","3013","10.1107/S0567740877010164","","","","","","","","","","","","","","","","","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"1008017","2.884","","2.962","","4.1314","","90","","90","","90","","35.3","","","","","","","","","","","","","3","P n m m :2","-P 2c 2bc","59","","Chromium vanadium nitride (0.9/0.1/1)","","- Cr0.875 N V0.125 -","- Cr0.875 N V0.125 -","- Cr1.75 N2 V0.25 -","2","0.25","","Nasr Eddine, M; Bertaut, E F; Roubin, M; Paris, J","Etude cristallographique de Cr~1-x~ V~x~ N a basse temperature","Acta Crystallographica B (24,1968-38,1982)","1977","33","","3010","3013","10.1107/S0567740877010164","","","","","","","","","","","","","","","","","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"1008019","10.211","0.009","16.56","0.01","5.632","0.003","90","","103.73","0.01","90","","925.1","","","","","","","","","","","","","6","C 1 c 1","C -2yc","9","","Ammonium cadmium sodium diphosphate trihydrate","","- Cd H10 N Na O10 P2 -","- Cd H10 N Na O10 P2 -","- Cd4 H40 N4 Na4 O40 P8 -","4","1","","Averbuch-Pouchot, M T; Guitel, J C","Donnees cristallochimiques sur deux nouveaux diphosphates mixtes, Ca N H~4~ Na P~2~ O~7~ (H~2~ O)~3~ et Cd N H~4~ Na P~2~ O~7~ (H~2~ O)~3~ et structure cristalline de Cd N H~4~ Na P~2~ O~7~ (H~2~ O)~3~","Acta Crystallographica B (24,1968-38,1982)","1977","33","","3460","3462","10.1107/S0567740877011194","","","","","","0.05","","","","","","","","","","","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"1008020","9.235","0.005","7.599","0.004","7.148","0.004","96.38","0.01","103.9","0.01","102.06","0.01","469.3","","","","","","","","","","","","","5","P -1","-P 1","2","","Cadmium tetrapotassium bis(cyclo-triphosphate) dihydrate","","- Cd H4 K4 O20 P6 -","- Cd H4 K4 O20 P6 -","- Cd H4 K4 O20 P6 -","1","0.5","","Averbuch-Pouchot, M T","Donnes cristallochimiques et structure cristalline du trimetaphosphate: Cd K~4~ (P~3~ O~9~)~2~ (H~2~ O)~2~","Acta Crystallographica B (24,1968-38,1982)","1978","34","","20","22","10.1107/S0567740878002228","","","","","","0.04","","","","","","","","","","","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"1008021","14.011","0.016","4.328","0.005","10.005","0.011","90","","90","","90","","606.7","","","","","","","","","","","","","2","C c m m","-C 2c 2c","63","","URANIUM(III) IODIDE","","- I3 U -","- I3 U -","- I12 U4 -","4","0.25","","Levy, J H; Taylor, J C; Wilson, P W","The structure of uranium(III) triiodide by neutron diffraction","Acta Crystallographica B (24,1968-38,1982)","1975","31","","880","882","10.1107/S0567740875003986","","","","","","0.15","","","","","","","","","","","","","","","has coordinates","130149","2020-10-21","18:00:00",""
"1008022","6.221","0.005","6.221","0.005","6.221","0.005","90","","90","","90","","240.8","","","","","","","","","","","","","2","I 4 3 2","I 4 2 3","211","","MOLYBDENUM FLUORIDE","","- F6 Mo -","- F6 Mo -","- F12 Mo2 -","2","0.0416667","","Levy, J H; Sanger, P L; Taylor, J C; Wilson, P W","The structures of fluorides. XI. Cubic harmonic analysis of the neutron diffraction pattern of the body-centred cubic phase of Mo F~6~ at 266 K","Acta Crystallographica B (24,1968-38,1982)","1975","31","","1065","1067","10.1107/S0567740875004505","","","","","","0.103","","","","","","","","","","","","","","","has coordinates","130149","2020-10-21","18:00:00",""
"1008026","5.9522","0.0009","21.618","0.006","7.543","0.003","90","","103.804","0.024","90","","942.6","","","","","","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","Sodium thiosulfate pentahydrate","","- H10 Na2 O8 S2 -","- H10 Na2 O8 S2 -","- H40 Na8 O32 S8 -","4","1","","Lisensky, G C; Levy, H A","Sodium thiosulfate pentahydrate: a redetermination by neutron diffraction","Acta Crystallographica B (24,1968-38,1982)","1978","34","","1975","1977","10.1107/S0567740878007116","","","","","","0.087","","","","","","","","","","","","","","","has coordinates","130149","2020-10-21","18:00:00",""
"1008027","23.03","0.01","11.882","0.004","8.732","0.004","90","","90","","90","","2389.4","","","","","","","","","","","","","5","F m 2 m","F -2 -2","42","","Nickel tetrapotassium cyclo-triphosphate heptahydrate","","- H14 K4 Ni O25 P6 -","- H14 K4 Ni O25 P6 -","- H56 K16 Ni4 O100 P24 -","4","0.25","","Seethanen, D; Tordjman, I; Averbuch-Pouchot, M T","Structure cristalline du trimetaphosphate mixte de nickelpotassium heptahydrate, Ni K~4~ (P~3~ O~9~)~2~ (H~2~ O)~7~, et donnees cristallographiques de Co K~4~ (P~3~ O~9~)~2~ (H~2~ O)~7~","Acta Crystallographica B (24,1968-38,1982)","1978","34","","2387","2390","10.1107/S0567740878008298","","","","","","0.043","","","","","","","","","","","","","","","has coordinates","186636","2020-10-21","18:00:00",""
"1008028","6.7215","0.0002","10.908","0.0003","7.1316","0.0002","90","","91.104","0.003","90","","522.8","","","","","","","","","","","","","4","P 1 21/n 1","-P 2yn","14","","Barium chloride dihydrate","","- Ba Cl2 H4 O2 -","- Ba Cl2 H4 O2 -","- Ba4 Cl8 H16 O8 -","4","1","","Padmanabhan, V M; Busing, W R; Levy, H A","Barium chloride dihydrate by neutron diffraction","Acta Crystallographica B (24,1968-38,1982)","1978","34","","2290","2292","10.1107/S056774087800792X","","","","","","0.046","","","","","","","","","","","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"1008030","9.695","0.003","6.906","0.003","7.522","0.003","90","","94.75","0.05","90","","501.9","","","","","","","","","","","","","3","P 1 21/n 1","-P 2yn","14","","Barium catena-phosphate - γ","","- Ba O6 P2 -","- Ba O6 P2 -","- Ba4 O24 P8 -","4","1","","Coing-Boyat, J.; Averbuch-Pouchot, M. T.; Guitel, J. C.","Structure cristalline du polyphosphate de Baryum γ: Ba(PO~3~)~2~γ","Acta Crystallographica B (24,1968-38,1982)","1978","34","9","2689","2692","10.1107/S0567740878009024","","","","","","0.033","","","","","","","","","","","","","","","has coordinates","189453","2020-10-21","18:00:00",""
"1008032","14.02","","9.49","0.01","9.57","0.01","90","","93.12","0.01","90","","1271.4","","","","","","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","Diammonium hydrogentris(chromato)arsenate","","- As Cr3 H9 N2 O13 -","- As Cr3 H4.5 N2 O13 -","- As4 Cr12 H18 N8 O52 -","4","1","","Averbuch-Pouchot, M T","Structure du tris(chromato)arsenate de diammonium-hydrogene, (N H~4~)~2~ H Cr~3~ As O~13~: mise en evidence d'un nouvel anion (Cr~3~ As O~13~)^3-^","Acta Crystallographica B (24,1968-38,1982)","1978","34","","3350","3351","10.1107/S0567740878010894","","","","","","0.042","","","","","","","","","","","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"1008033","5.11","0.01","10.3","","6.15","0.01","90","","90","","90","","323.7","","","","","","","","","","","","","3","P n n m","-P 2 2n","58","","Cobalt uranium oxide (3/2/8)","","- Co3 O8 U2 -","- Co3 O8 U2 -","- Co6 O16 U4 -","2","0.25","","Bacmann, M","Structure cristalline du nouveau compose Co U~2~ O~8~","Acta Crystallographica B (24,1968-38,1982)","1973","29","","1570","1572","10.1107/S0567740873005066","","","","","","0.122","","","","","","","","","","","","","","","has coordinates","130149","2020-10-21","18:00:00",""
"1008037","9.432","0.008","8.907","0.006","5.22","0.005","72.67","0.01","78.33","0.01","76.09","0.01","402.3","","","","","","","","","","heating at 353 K","","","5","P -1","-P 1","2","","Potassium dizinc hydrogenbis(phosphate) - prepared by heating at 353 K","","- H K O8 P2 Zn2 -","- H0.5 K O8 P2 Zn2 -","- H K2 O16 P4 Zn4 -","2","1","","Averbuch-Pouchot, M T","Structure du monophosphate acide de potassium-zinc. K Zn~2~ H (P O~4~)~2~","Acta Crystallographica B (24,1968-38,1982)","1979","35","","1452","1454","10.1107/S0567740879006695","","","","","","0.046","","","","","","","","","","","","","","","has coordinates","130149","2020-10-21","18:00:00",""
"1008038","8.707","0.002","7.872","0.003","5.939","0.001","86.354","0.006","110.335","","112.241","0.006","352.2","","","","","","","","","","","","","4","P -1","-P 1","2","","Strontium bis(dihydrogenarsenate)","","- As2 H4 O8 Sr -","- As2 H2 O8 Sr -","- As4 H4 O16 Sr2 -","2","1","","Boudjada, A","Structure cristalline du monoarseniate diacide de strontium Sr (H~2~ As O~4~)~2~","Acta Crystallographica B (24,1968-38,1982)","1979","35","","1050","1052","10.1107/S0567740879005550","","","","","","0.024","","","","","","","","","","","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"1008039","7.433","0.003","7.96","0.004","8.038","0.004","115.91","0.05","99.41","0.05","89.31","0.05","421.1","","","","","","","","","","","","","5","P -1","-P 1","2","","Barium hydrogenarsenatodichromate","","- As Ba Cr2 H O10 -","- As Ba Cr2 H2.5 O10 -","- As2 Ba2 Cr4 H5 O20 -","2","1","","Blum, D; Averbuch-Pouchot, M T; Guitel, J C","Un nouvel exemple d'anion du type (X Cr~2~ O~10~) (X=As). Structure de Ba H (As Cr~2~ O~10~)","Acta Crystallographica B (24,1968-38,1982)","1979","35","","726","727","10.1107/S0567740879004556","","","","","","0.045","","","","","","","","","","","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"1008040","7.618","0.003","17.791","0.008","7.354","0.003","90","","99.2","0.05","90","","983.9","","","","","","","","","","","","","3","P 1 21/n 1","-P 2yn","14","","Dipotassium trichromate","","- Cr3 K2 O10 -","- Cr3 K2 O10 -","- Cr12 K8 O40 -","4","1","","Blum, D; Averbuch-Pouchot, M T; Guitel, J C","Structure du tripolychromate de potassium K~2~ Cr~3~ O~10~","Acta Crystallographica B (24,1968-38,1982)","1979","35","","454","456","10.1107/S0567740879003769","","","","","","0.049","","","","","","","","","","","","","","","has coordinates","130149","2020-10-21","18:00:00",""
"1008062","6.7283","0.0005","6.7283","","5.6263","0.0005","90","","90","","120","","220.6","","","","","","","","","","","","","3","P 63/m m c","-P 6c 2c","194","","Barium vanadium(IV) sulfide","","- Ba S3 V -","- Ba S3 V -","- Ba2 S6 V2 -","2","0.0833333","","Ghedira, M; Chenavas, J; Sayetat, F; Marezio, M; Massenet, O; Mercier, J","Structural aspects of the hexagonal to orthorhombic transition in stoichiometric Ba V S~3~","Acta Crystallographica B (24,1968-38,1982)","1981","37","","1491","1496","10.1107/S0567740881006420","","","","","","0.011","","","","","","","","","","","","","","","has coordinates","130149","2020-10-21","18:00:00",""
"1008072","5.947","0.001","3.504","0.002","6.726","0.002","90","","90","","90","","140.2","","","","","","","","","","","","","3","P n m a","-P 2ac 2n","62","","Cobalt manganese phosphide (1/1/1)","","- Co Mn P -","- Co Mn P -","- Co4 Mn4 P4 -","4","0.5","","Fruchart, D; Bacmann, M; Chaudouet, P","Structure du Phosphure de Cobalt et de Manganese","Acta Crystallographica B (24,1968-38,1982)","1980","36","","2759","2761","10.1107/S0567740880009910","","","","","","0.033","","","","","","","","","","","","","","","has coordinates","130149","2020-10-21","18:00:00",""
"1008081","13.807","","13.807","","9.429","","90","","90","","120","","1556.7","","","","","","","","","","","","","3","R -3 :H","-R 3","148","","Heptasodium hexazirconium fluoride","","- F31 Na7 Zr6 -","- F31 Na7 Zr6 -","- F93 Na21 Zr18 -","3","0.166667","","Burns, J H; Ellison, R D; Levy, H A","The crystal structure of Na~7~ Zr~6~ F~31~","Acta Crystallographica B (24,1968-38,1982)","1968","24","","230","237","10.1107/S0567740868002013","","","","","","0.027","","","","","","","","","","","","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1008102","7.687","0.001","8.049","0.001","8.06","0.001","116.25","0.01","108.21","0.01","84.14","0.01","424.5","","","","","","","","","","","","","5","P -1","-P 1","2","","Ammonium zinc trihydrogenbis(phosphate) hydrate","","- H9 N O9 P2 Zn -","- H18.5 N O9 P2 Zn -","- H37 N2 O18 P4 Zn2 -","2","1","","Boudjada, A; Tranqui, D; Guitel, J C","Structure d'un Orthophosphate Acide Mixte de Zinc Ammonium Monohydrate: Zn (N H~4~) H~3~ (P O~4~)~2~ (H~2~ O)","Acta Crystallographica B (24,1968-38,1982)","1980","36","","1176","1178","10.1107/S0567740880005511","","","","","","0.024","","","","","","","","","","","","","","","has coordinates","130149","2020-10-21","18:00:00",""
"1008103","6.7296","0.0006","10.2792","0.0007","5.1916","0.0005","100.26","0.01","113.73","0.01","71.94","0.01","312","","","","","","","","","","","","","4","P -1","-P 1","2","","Lithium yttrium molybdate","","- Li Mo2 O8 Y -","- Li Mo2 O8 Y -","- Li2 Mo4 O16 Y2 -","2","1","","le Page, Y; Strobel, P","Structure of Lithium Yttrium Bismolybdate(VI)","Acta Crystallographica B (24,1968-38,1982)","1980","36","","1919","1920","10.1107/S0567740880007467","","","","","","0.06","","","","","","","","","","","","","","","has coordinates","130149","2020-10-21","18:00:00",""
"1008168","6.19","0.002","6.19","0.002","9.015","0.006","90","","90","","120","","299.1","","","","","","","","","","","","","4","P 31 1 2","P 31 2 (0 0 4)","151","","Silver hydrogenphosphate","","- Ag2 H O4 P -","- Ag2 H O4 P -","- Ag6 H3 O12 P3 -","3","0.5","","Tordjman, I; Boudjada, A; Guitel, J C; Masse, R","Structure de l'Hydrogenophosphate D'Argent","Acta Crystallographica B (24,1968-38,1982)","1978","34","","3723","3725","10.1107/S0567740878011966","","","","","","0.052","","","","","","","","","","","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"1008183","9.716","0.003","7.704","0.003","9.209","0.003","90","","103.73","0.02","90","","669.6","","","","","","","","","","","","","5","P 1 21/a 1","-P 2yab","14","","Copper silver trihydrogenbis(arsenate)","","- Ag As2 Cu H3 O8 -","- Ag As2 Cu H3 O8 -","- Ag4 As8 Cu4 H12 O32 -","4","1","","Boudjada, A; Masse, R; Guitel, J C","Structure Cristalline d'un Orthoarseniate Acide Mixte de Cuivre(II)- Argent: Cu Ag H~3~ (As O~4~)~2~","Acta Crystallographica B (24,1968-38,1982)","1982","38","","710","713","10.1107/S0567740882003926","","","","","","0.031","","","","","","","","","","","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"1008194","10.688","0.002","10.688","0.002","10.688","0.002","90","","90","","90","","1220.9","","","","","","","","","","","","","4","P n -3 n :2","-P 4a 2bc 3","222","","Cadmium tetrayttrium trimolybdenum oxide","","- Cd Mo3 O16 Y4 -","- Cd Mo3 O16 Y4 -","- Cd4 Mo12 O64 Y16 -","4","0.0833333","","Bourdet, J B; Chevalier, R; Fournier, J P; Kohlmuller, R; Omaly, J","A structural study of cadmium yttrium molybdate Cd Y~4~ Mo~3~ O~16~","Acta Crystallographica B (24,1968-38,1982)","1982","38","","2371","2374","10.1107/S0567740882008826","","","","","","0.04","","","","","","","","","","","","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1008280","15.424","0.002","7.712","0.001","15.592","0.001","90","","90","","90","","1854.7","","","","","","","","","","","","","3","I m m m","-I 2 2","71","","Uranium tetraniobium oxide","","- Nb4 O12 U -","- Nb4 O12 U1.025 -","- Nb32 O96 U8.2 -","8","0.5","","Labeau, M.; Grey, I. E.; Coubert, J. C.; Chenevas, J.; Collomb, A.; Guitel, J. C.","The structure of the a-cation deficient Perovskite U Nb~4~ O~12~","Acta Crystallographica B (39,1983-)","1985","41","1","33","41","10.1107/S0108768185001549","","","","","","0.22","","","","","","","","","","","","","","","has coordinates","188422","2020-10-21","18:00:00",""
"1008281","3.856","","3.856","0.001","7.796","0.001","90","","90","","90","","115.9","","","","","","","","","","","","","3","P 4/m m m","-P 4 2","123","","Uranium(IV) tetraniobium oxide","","- Nb2 O6 U0.5 -","- Nb2 O6 U0.5 -","- Nb2 O6 U0.5 -","1","0.0625","","Labeau, M; Grey, I E; Coubert, J C; Chenevas, J; Collomb, A; Guitel, J C","The structure of the a-cation deficient Perovskite U Nb~4~ O~12~","Acta Crystallographica B (24,1968-38,1982)","1985","41","","33","41","","","","","","","0.063","","","","","","","","","","","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"1008322","9.866","0.003","9.866","0.003","2.872","0.001","90","","90","","90","","279.6","","","","","","","","","","","","","3","I 4/m","-I 4","87","","Potassium manganese oxide (1.33/8/16)","","- K1.33 Mn8 O16 -","- K1.3332 Mn8 O16 -","- K1.3332 Mn8 O16 -","1","0.0625","","Vicat, J; Fanchon, E; Strobel, P; Tran Qui, D","The Structure of K~1.33~ Mn~8~ O~16~ and Cation Ordering in Hollandite- Type Structures","Acta Crystallographica B (39,1983-)","1986","42","","162","167","","","","","","","0.019","","","","","","","","","","","","","","","has coordinates","130149","2020-10-21","18:00:00",""
"1008323","13.772","0.002","13.772","0.002","13.772","0.002","90","","90","","90","","2612.1","","","","","","","","","","","","","3","F m -3 m","-F 4 2 3","225","","Terbium rhodium tin (4.6/6/18.4)","","- Rh6 Sn18.4 Tb4.6 -","- Rh6 Sn18.4 Tb4.6 -","- Rh24 Sn73.6 Tb18.4 -","4","0.0208333","","Miraglia, S; Hodeau, J L; de Bergevin, F; Marezio, M","Structural studies by electron and X-ray diffraction of the disordered phases II: (Sn~1-x~Tb~x~)Tb~4~Rh~6~Sn~18~ and (Sn~1- x~Dy~x~)Dy~4~Os~6~Sn~18~","Acta Crystallographica B (39,1983-)","1987","43","","76","83","","","","","","","","","","","","","","","","","","","","","","has coordinates","130149","2020-10-21","18:00:00",""
"1008324","13.772","0.002","13.772","0.002","27.544","0.004","90","","90","","90","","5224.2","","","","","","","","","","","","","3","I 41/a c d :1","I 4bw 2aw -1bw","142","","Terbium rhodium tin (5/6/17.6)","","- Rh6 Sn17.6 Tb5 -","- Rh6 Sn17.6 Tb5 -","- Rh48 Sn140.8 Tb40 -","8","0.25","","Miraglia, S; Hodeau, J L; de Bergevin, F; Marezio, M","Structural studies by electron and X-ray diffraction of the disordered phases II: (Sn~1-x~Tb~x~)Tb~4~Rh~6~Sn~18~ and (Sn~1- x~Dy~X~)Dy~4~Os~6~Sn~18~","Acta Crystallographica B (39,1983-)","1987","43","","76","83","","","","","","","","","","","","","","","","","","","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1008498","9.317","0.004","9.72","0.004","6.685","0.003","90","","91.95","0.02","90","","605.1","","","","","","","","","","","","","4","C 1 2/c 1","-C 2yc","15","","Tristrontium copper platinum(IV) oxide","","- Cu O6 Pt Sr3 -","- Cu O6 Pt Sr3 -","- Cu4 O24 Pt4 Sr12 -","4","0.5","","Hodeau, J L; Tu, H Y; Bordet, P; Fournier, T; Strobel, P; Marezio, M; Chandrashekhar, G V","Structure and twinning of Sr~3~CuPtO~6~","Acta Crystallographica B (39,1983-)","1992","48","","1","11","","","","","","","0.048","","","","","","","","","","","","","","","has coordinates","130149","2020-10-21","18:00:00",""
"1008736","7.2956","0.0007","7.5605","0.0007","7.2512","0.0007","90","","117.368","0.002","90","","355.2","","","","","","","","","","","","","3","I 1 2/a 1","-I 2ya","15","","Iron iron(III) phosphate(V) - β","","- Fe2 O5 P -","- Fe2 O5 P -","- Fe8 O20 P4 -","4","0.5","","Elkaïm, E.; Berar, J. F.; Gleitzer, C.; Malaman, B.; Ijjaali, M.; Lecomte, C.","Occurrence of a monoclinic distortion in β-Fe~2~PO~5~","Acta Crystallographica, Section B: Structural Science","1996","52","3","428","431","10.1107/s0108768195014273","","","","","","0.052","","","","","","","","","","","","","","","has coordinates","200140","2020-10-21","18:00:00",""
"1008747","15.25","0.03","19.59999","0.05","4.72","0.05","90","","91.8","0.8","90","","1410.1","","","","","","","","","","","","synthetic from solution","4","P 1 21/n 1","-P 2yn","14","","Iron(III) tris(dihydrogenarsenate) pentahydrate","Kaatialaite","- As3 Fe H16 O17 -","- As3 Fe H16 O17 -","- As12 Fe4 H64 O68 -","4","1","","Boudjada, A; Guitel, J C","Ytructure cristalline d'un orthoarseniate acide de fer(III) pentahydrate: Fe (H2 As O4)3 (H2 O)5","Acta Crystallographica B (24,1968-38,1982)","1981","37","","1402","1405","10.1107/S0567740881006043","","","","","","0.058","","","","","","","","","","","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"1008752","5.7732","0.0006","5.7732","0.0006","10.0542","0.0011","90","","90","","120","","290.2","","","","","","","","","","","","synthetic","3","P 63 m c","P 6c -2c","186","","Diiron trimolybdenum(IV) oxide","Kamiokite","- Fe2 Mo3 O8 -","- Fe2 Mo3 O8 -","- Fe4 Mo6 O16 -","2","0.166667","","le Page, Y; Strobel, P","Structure of Iron(II) Molybdenum(IV) Oxide Fe2 Mo3 O8","Acta Crystallographica B (24,1968-38,1982)","1982","38","","1265","1267","10.1107/S0567740882005445","","","","","","0.029","","","","","","","","","","","","","","","has coordinates","130149","2020-10-21","18:00:00",""
"1008758","11.512","0.003","10.37","0.003","12.847","0.002","90","","107.789","0.01","90","","1460.3","","","","","","","","","","","","synthetic from solution","4","P 1 21/c 1","-P 2ybc","14","","Sodium sulfate decahydrate","Mirabilite","- H20 Na2 O14 S -","- H20 Na2 O14 S -","- H80 Na8 O56 S4 -","4","1","","Levy, H. A.; Lisensky, G. C.","Crystal structures of sodium sulfate decahydrate (Glauber's salt) and sodium tetraborate decahydrate (borax). Redetermination by neutron diffraction Locality: synthetic Note: anisoU's from ICSD","Acta Crystallographica, Section B","1978","34","","3502","3510","10.1107/S0567740878011504","","","","","","0.087","","","","","","","","","","","","","","","has coordinates","130149","2020-10-21","18:00:00",""
"1008762","2.95","","2.95","","4.56","","90","","90","","120","","34.4","","","","","","","","","","","","synthetic at 313-323 K","3","P -3 m 1","-P 3 2""","164","","Iron(III) oxide hydroxide - δ","Feroxyhyte","- Fe H O2 -","- Fe H O2 -","- Fe H O2 -","1","0.0833333","","Patrat, G.; de Bergevin, F.; Pernet, M.; Joubert, J. C.","Structure locale de δ-FeOOH","Acta Crystallographica, Section B: Structural Science","1983","39","2","165","170","10.1107/s0108768183002232","","","","","","","","","","","","","","","","","","","","","has coordinates","200140","2020-10-21","18:00:00",""
"1008812","11.885","0.001","10.654","0.001","12.206","0.001","90","","106.623","0.005","90","","1481","","","","","","","","","","","","Synthetic","4","C 1 2/c 1","-C 2yc","15","","Sodium borate hydrate *","Borax","- B4 H20 Na2 O17 -","- B4 H20 Na2 O17 -","- B16 H80 Na8 O68 -","4","0.5","","Levy, H. A.; Lisensky, G. C.","Crystal structures of sodium sulfate decahydrate (Glauber's salt) and sodium tetraborate decahydrate (borax). Redetermination by neutron diffraction Note: anisoU's from ICSD","Acta Crystallographica, Section B","1978","34","","3502","3510","10.1107/S0567740878011504","","","","","","0.061","","","","","","","","","","","","","","","has coordinates","282068","2023-03-26","10:11:44",""
"1008813","10.227","0.003","14.907","0.008","9.964","0.006","90","","90.77","0.04","90","","1518.9","","","","","","","","","","","","artificial at 1770 K for 10 h","4","I 1 2/m 1","-I 2y","12","","Barium titanium magnesium oxide (1.2/6.8/1.2/16)","Hollandite (Ti, Mg)","- Ba1.2 Mg1.2 O16 Ti6.8 -","- Ba1.2 Mg1.2 O16 Ti6.8 -","- Ba6 Mg6 O80 Ti34 -","5","0.625","","Fanchon, E.; Vicat, J.; Hodeau, J. L.; Wolfers, P.; Duc Tran Qui; Strobel, P.","Commensurate ordering and domains in the Ba1.2 Ti6.8 Mg1.2 O16 Hollandite.","Acta Crystallographica B (39,1983-)","1987","43","5","440","448","10.1107/S0108768187097520","","","","","","0.052","","","","","","","","","","","","","","","has coordinates","188424","2020-10-21","18:00:00",""
"1008833","7.883","0.005","7.883","0.005","10.863","0.009","90","","90","","120","","584.6","","","","","","","","","","","","","5","P 63 2 2","P 6c 2c","182","","Trisodium hexahydroxotellurate trihydrogenbis(phosphate)","","- H9 Na3 O14 P2 Te -","- H18.5 Na3 O14 P2 Te -","- H37 Na6 O28 P4 Te2 -","2","0.166667","","Averbuch-Pouchot, M T","Structure d'un phosphate tellurate de sodium: Te (O H)6 Na2 H P O4 Na H2 P O4","Acta Crystallographica B (24,1968-38,1982)","1980","36","","2405","2406","10.1107/S0567740880008850","","","","","","0.02","","","","","","","","","","","","","","","has coordinates","130149","2020-10-21","18:00:00",""
"1008912","4.6213","0.0005","4.6213","0.0005","8.8864","0.0006","90","","90","","90","","189.8","","","","","","","","","","","","","3","P 42/m n m","-P 4n 2n","136","","Tungsten divanadate(III)","","- O6 V2 W -","- O6 V2 W -","- O12 V4 W2 -","2","0.125","","Hodeau, J L; Gondrand, M; Labeau, M; Joubert, J C","Structure cristalline de W2 O6 sur monocristal a 298 et 383K","Acta Crystallographica B (24,1968-38,1982)","1978","34","","3543","3547","10.1107/S0567740878011541","","","","","","0.022","","","","","","","","","","","","","","","has coordinates","130149","2020-10-21","18:00:00",""
"1008913","4.6212","0.0004","4.6212","0.0004","8.8959","0.0006","90","","90","","90","","190","","","","","","","","","","","","","3","P 42/m n m","-P 4n 2n","136","","Tungsten divanadate(III)","","- O6 V2 W -","- O6 V2 W -","- O12 V4 W2 -","2","0.125","","Hodeau, J L; Gondrand, M; Labeau, M; Joubert, J C","Structure cristalline de W~2~ O~6~ sur monocristal a 298 et 383K","Acta Crystallographica B (24,1968-38,1982)","1978","34","","3543","3547","10.1107/S0567740878011541","","","","","","0.029","","","","","","","","","","","","","","","has coordinates","130149","2020-10-21","18:00:00",""
"1008938","8.0483","","12.025","","5.8608","","90","","90","","90","","567.2","","","","","","","","","","","","","3","C m m a","-C 2a 2","67","","Rubidium hexafluoroprotactinate","","- F6 Pa Rb -","- F6 Pa Rb -","- F24 Pa4 Rb4 -","4","0.25","","Burns, J H; Levy, H A; Keller, O L","The crystal structure of rubidium hexafluoroprotactinate Rb Pa F6","Acta Crystallographica B (24,1968-38,1982)","1968","24","","1675","1680","10.1107/S0567740868004838","","","","","","0.048","","","","","","","","","","","","","","","has coordinates","130149","2020-10-21","18:00:00",""
"1008948","10.227","0.003","2.981","0.008","9.964","0.006","90","","90.77","0.04","90","","303.7","","","","","","","","","","","","substructure","4","I 1 2/m 1","-I 2y","12","","Barium titanium magnesium oxide (1.2/6.8/1.2/16)","Hollandite","- Ba1.2 Mg1.2 O16 Ti6.8 -","- Ba1.18 Mg1.2 O16 Ti6.8 -","- Ba1.18 Mg1.2 O16 Ti6.8 -","1","0.125","","Fanchon, E; Vicat, J; Hodeau, J L; Wolfers, P; Duc Tran Qui; Strobel, P","Commensurate ordering and domains in the Ba1.2 Ti6.8 Mg1.2 O16 hollandite.","Acta Crystallographica B (39,1983-)","1987","43","","440","448","","","","","","","0.055","","","","","","","","","","","","","","","has coordinates","130149","2020-10-21","18:00:00",""
"1008956","4.148","0.0005","4.148","","4.148","","90","","90","","90","","71.4","","","","","","","","","","","","synthetic","2","F m -3 m","-F 4 2 3","225","","Chromium(III) nitride","Carlsbergite","- Cr N -","- Cr N -","- Cr4 N4 -","4","0.0208333","","Nasr Eddine, M; Bertaut, E F; Roubin, M; Paris, J","Etude cristallographique de Cr(1-x) V(x) N a basse temperature","Acta Crystallographica B (24,1968-38,1982)","1977","33","","3010","3013","10.1107/S0567740877010164","","","","","","","","","","","","","","","","","","","","","has coordinates","130149","2020-10-21","18:00:00",""
"1008957","4.139","0.0005","4.139","","4.139","","90","","90","","90","","70.9","","","","","","","","","","","","","3","F m -3 m","-F 4 2 3","225","","Chromium vanadium nitride (0.5/0.5/1)","","- Cr0.5 N V0.5 -","- Cr0.5 N V0.5 -","- Cr2 N4 V2 -","4","0.0208333","","Nasr Eddine, M; Bertaut, E F; Roubin, M; Paris, J","Etude cristallographique de Cr(1-x) V(x) N a basse temperature","Acta Crystallographica B (24,1968-38,1982)","1977","33","","3010","3013","10.1107/S0567740877010164","","","","","","","","","","","","","","","","","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"1008958","4.1465","0.0005","4.1465","","4.1465","","90","","90","","90","","71.3","","","","","","","","","","","","","3","F m -3 m","-F 4 2 3","225","","Chromium vanadium nitride (0.94/0.06/1)","","- Cr0.9375 N V0.0625 -","- Cr0.9375 N V0.0625 -","- Cr3.75 N4 V0.25 -","4","0.0208333","","Nasr Eddine, M; Bertaut, E F; Roubin, M; Paris, J","Etude cristallographique de Cr(1-x) V(x) N a basse temperature","Acta Crystallographica B (24,1968-38,1982)","1977","33","","3010","3013","10.1107/S0567740877010164","","","","","","","","","","","","","","","","","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"1008959","2.8831","0.0005","2.9638","","4.1342","","90","","90","","90","","35.3","","","","","","","","","","","","","3","P n m m :2","-P 2c 2bc","59","","Chromium vanadium nitride (0.94/0.06/1) - LT","","- Cr0.9375 N V0.0625 -","- Cr0.9375 N V0.0625 -","- Cr1.875 N2 V0.125 -","2","0.25","","Nasr Eddine, M; Bertaut, E F; Roubin, M; Paris, J","Etude cristallographique de Cr(1-x) V(x) N a basse temperature","Acta Crystallographica B (24,1968-38,1982)","1977","33","","3010","3013","10.1107/S0567740877010164","","","","","","","","","","","","","","","","","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"1009025","3.999","0.001","3.999","0.001","4.12","0.001","90","","90","","90","","65.9","","","","","","","","","","","","","4","P 4 m m","P 4 -2","99","","Lead hafnium titanium oxide (1/0.4/0.6/3)","","- Hf0.4 O3 Pb Ti0.6 -","- Hf0.42 O3 Pb Ti0.58 -","- Hf0.42 O3 Pb Ti0.58 -","1","0.125","","Muller, C; Baudour, J-L; Madigou, V; Bouree, F; Kiat, J-M; Favotto, C; Roubin, M","Temperature-dependent neutron powder diffraction evidence for splitting of the cationic sites in the ferroelectric Pb Hf0.4 Ti0.6 O3","Acta Crystallographica B (39,1983-)","1999","55","","8","16","","","","","","","0.087","","","","","","","","","","","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"1009026","4.012","0.001","4.012","0.001","4.1","0.001","90","","90","","90","","66","","","","","","","","","","","","","4","P 4 m m","P 4 -2","99","","Lead hafnium titanium oxide (1/0.4/0.6/3)","","- Hf0.4 O3 Pb Ti0.6 -","- Hf0.42 O3 Pb Ti0.58 -","- Hf0.42 O3 Pb Ti0.58 -","1","0.125","","Muller, C; Baudour, J-L; Madigou, V; Bouree, F; Kiat, J-M; Favotto, C; Roubin, M","Temperature-dependent neutron powder diffraction evidence for splitting of the cationic sites in the ferroelectric Pb Hf0.4 Ti0.6 O3","Acta Crystallographica B (39,1983-)","1999","55","","8","16","","","","","","","0.073","","","","","","","","","","","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"1009027","4.046","0.001","4.046","0.001","4.046","0.001","90","","90","","90","","66.2","","","","","","","","","","","","","4","P m -3 m","-P 4 2 3","221","","Lead hafnium titanium oxide (1/0.4/0.6/3)","","- Hf0.4 O3 Pb Ti0.6 -","- Hf0.42 O3 Pb Ti0.582 -","- Hf0.42 O3 Pb Ti0.582 -","1","0.0208333","","Muller, C; Baudour, J-L; Madigou, V; Bouree, F; Kiat, J-M; Favotto, C; Roubin, M","Temperature-dependent neutron powder diffraction evidence for splitting of the cationic sites in the ferroelectric Pb Hf0.4 Ti0.6 O3","Acta Crystallographica B (39,1983-)","1999","55","","8","16","","","","","","","0.046","","","","","","","","","","","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"1100023","5.647","0.001","7.037","0.001","9.644","0.002","90","","90","","90","","383.2","","","","","","","","","","","","","4","P m n b","-P 2bc 2a","62","","Calcium strontium silicate (1.5/.5/1)","","- Ca1.5 O4 Si Sr0.5 -","- Ca1.5 O4 Si Sr0.5 -","- Ca6 O16 Si4 Sr2 -","4","0.5","","Catti, M.; Gazzoni, G.; Ivaldi, G.","Order-disorder in the α'-(Ca,Sr)~2~SiO~4~ solid solution: a structural and statistical-thermodynamic analysis","Acta Crystallographica, Section B: Structural Science","1984","40","6","537","544","10.1107/s0108768184002652","","","","","","0.049","","","","","","","","","","","","","","","has coordinates","199948","2020-10-21","18:00:00",""
"1100024","5.647","0.001","7.037","0.001","9.644","0.002","90","","90","","90","","383.2","","","","","","","","","","","","","4","P m n b","-P 2bc 2a","62","","Calcium strontium silicate (1.8/.2/1)","","- Ca1.8 O4 Si Sr0.2 -","- Ca1.8 O4 Si Sr0.2 -","- Ca7.2 O16 Si4 Sr0.8 -","4","0.5","","Catti, M.; Gazzoni, G.; Ivaldi, G.","Order-disorder in the α'-(Ca,Sr)~2~SiO~4~ solid solution: a structural and statistical-thermodynamic analysis","Acta Crystallographica, Section B: Structural Science","1984","40","6","537","544","10.1107/s0108768184002652","","","","","","0.03","","","","","","","","","","","","","","","has coordinates","199948","2020-10-21","18:00:00",""
"1100050","7.811","","7.811","","7.811","","109.13","","109.13","","109.13","","371.42","","","","","","","","","","","","","2","R 3 m :R","P 3* -2","160","","","","- Al16 Cr9.5 -","- Al15.9999 Cr9.5001 -","- Al15.9999 Cr9.5001 -","1","0.166667","","Brandon, J. K.; Pearson, W. B.; Riley, P. W.; Chien, C.; Stokhuyzen, R.","γ-Brasses with R cells","Acta Crystallographica Section B","1977","33","4","1088","1095","10.1107/S0567740877005433","","","","","","","","","","","","","","","","","","","","","has coordinates","209452","2020-10-21","18:00:00",""
"1100051","12.6963024","0.0000003","12.6963024","0.0000003","7.9210911","0.0000007","90","","90","","120","0.3","1105.78","0.03","300","","","","","","","","","","","3","R 3 m :H","R 3 -2""","160","","","","- Al65 Cr27 Fe8 -","- Al49.7401 Cr21.408 Fe5.35311 -","- Al49.7401 Cr21.408 Fe5.35311 -","","","","Brandon, J. K.; Pearson, W. B.; Riley, P. W.; Chien, C.; Stokhuyzen, R.","γ-Brasses with R cells","Acta Crystallographica Section B","1977","33","4","1088","1095","10.1107/S0567740877005433","powder diffraction","","","","","","","","","","","","","","","","","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1100057","8.878","","8.878","","8.878","","90","","90","","90","","699.75","","","","","","","","","","","","","2","I -4 3 m","I -4 2 3","217","","","","- Cu5 Zn8 -","- Cu5 Zn8 -","- Cu20 Zn32 -","4","0.0833333","","Brandon, J. K.; Brizard, R. Y.; Chieh, P. C.; McMillan, R. K.; Pearson, W. B.","New refinements of the γ brass type structures Cu~5~Zn~8~, Cu~5~Cd~8~ and Fe~3~Zn~10~","Acta Crystallographica Section B","1974","30","6","1412","1417","10.1107/S0567740874004997","","","","","","","","","","","","","","","","","","","","","has coordinates","209452","2020-10-21","18:00:00",""
"1100069","6.819","0.002","6.747","0.002","6.506","0.002","94.23","0.02","96.76","0.02","101.72","0.02","289.6","","","","","","","","","","","","","4","P -1","-P 1","2","","Magnesium dithionate hexahydrate","","- H12 Mg O12 S2 -","- H12 Mg O12 S2 -","- H12 Mg O12 S2 -","1","0.5","","Black, W H; Griffith, E A H; Robertson, B E","M S~2~ O~6~ (H~2~ O)~6~ (M = Mg, Ni, Zn)","Acta Crystallographica B (24,1968-38,1982)","1975","31","","615","617","10.1107/S0567740875003408","","","","","","","","","","","","","","","","","","","","","has coordinates","130149","2020-10-21","18:00:00",""
"1100070","9.397","0.01","14.555","0.015","6.864","0.009","90","","90","","90","","938.8","","","","","","","","","","","","","4","P n m a","-P 2ac 2n","62","","Magnesium thiosulfate hexahydrate","","- H12 Mg O9 S2 -","- H12 Mg O9 S2 -","- H48 Mg4 O36 S8 -","4","0.5","","Baggio, S; Amzel, L; Becka, L N","Refinement of the structure of magnesium thiosulfate hexahydrate, Mg S~2~ O~3~ (H~2~ O)~6~","Acta Crystallographica B (24,1968-38,1982)","1969","25","","1650","2653","","","","","","","0.06","","","","","","","","","","","","","","","has coordinates","186542","2020-10-21","18:00:00",""
"1100073","9.405","0.004","14.449","0.004","6.866","0.004","90","","90","","90","","933","","","","","","","","","","","","","4","P n m a","-P 2ac 2n","62","","Magnesium thiosulfate hexahydrate","","- H12 Mg O9 S2 -","- H12 Mg O9 S2 -","- H48 Mg4 O36 S8 -","4","0.5","","Elerman, Y; Fuess, H; Joswig, W","Hydrogen Bonding in Magnesium Thiosulphate Hexahydrate Mg S~2~ O~3~ (H~2~ O)~6~. A Neutron Diffraction Study","Acta Crystallographica B (24,1968-38,1982)","1982","38","","1799","1801","10.1107/S0567740882007225","","","","","","","","","","","","","","","","","","","","","has coordinates","130149","2020-10-21","18:00:00",""
"1100074","9.304","0.003","14.447","0.003","6.847","0.003","90","","90","","90","","920.3","","","","","","","","","","","","","4","P n m a","-P 2ac 2n","62","","Magnesium thiosulfate hexahydrate","","- H12 Mg O9 S2 -","- H12 Mg O9 S2 -","- H48 Mg4 O36 S8 -","4","0.5","","Elerman, Y; Fuess, H; Joswig, W","Hydrogen Bonding in Magnesium Thiosulphate Hexahydrate Mg S~2~ O~3~ (H~2~ O)~6~. A Neutron Diffraction Study","Acta Crystallographica B (24,1968-38,1982)","1982","38","","1799","1801","10.1107/S0567740882007225","","","","","","","","","","","","","","","","","","","","","has coordinates","130149","2020-10-21","18:00:00",""
"1100075","5.242","0.001","5.242","0.001","12.995","0.003","90","","90","","90","","357.1","","","","","","","","","","","","","4","I 41/a m d :2","-I 4bd 2","141","","Magnesium hydroxide sulfate hydrate (1.3/.7/1/.3)","","- H1.3332 Mg1.3333 O4.9999 S -","- H1.3332 Mg1.332 O5 S -","- H5.3328 Mg5.328 O20 S4 -","4","0.125","","Keefer, K D; Hochella, M F jr.; de Jong, B H W S","The Structure of the Magnesium Hydroxide Sulfate Hydrate Mg S O~4~ (Mg (O H)~2~)~.3333~ (H~2~ O)~.3333~","Acta Crystallographica B (24,1968-38,1982)","1981","37","","1003","1006","10.1107/S0567740881004949","","","","","","0.041","","","","","","","","","","","","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1100077","9.397","0.01","14.455","0.015","6.864","0.009","90","","90","","90","","932.4","","","","","","","","","","","","","4","P n m a","-P 2ac 2n","62","","Magnesium thiosulfate hexahydrate","","- H12 Mg O9 S2 -","- H12 Mg O9 S2 -","- H48 Mg4 O36 S8 -","4","0.5","","Baggio, S; Amzel, L M; Becka, L N","Refinement of the structure of magnesium thiosulphate hexahydrate, Mg S~2~ O~3~ (H~2~ O)~6~","Acta Crystallographica B (24,1968-38,1982)","1969","25","","2650","2653","10.1107/S0567740869006200","","","","","","","","","","","","","","","","","","","","","has coordinates","130149","2020-10-21","18:00:00",""
"1100081","5.911","0.001","5.911","0.001","5.911","0.001","96.25","0.02","96.25","0.02","96.25","0.02","202.6","","","","","","","","","","","","","4","R 3 :R","P 3*","146","","Magnesium sulfite hexahydrate","","- H12 Mg O9 S -","- H12 Mg O9 S -","- H12 Mg O9 S -","1","0.333333","","Bats, J W; Fuess, H; Elerman, Y","Deformation density in magnesium sulfite hexahydrate.","Acta Crystallographica B (39,1983-)","1986","42","","552","557","","","","","","","0.038","","","","","","","","","","","","","","","has coordinates","186542","2020-10-21","18:00:00",""
"1100082","5.911","0.001","5.911","0.001","5.911","0.001","96.25","0.02","96.25","0.02","96.25","0.02","202.6","","","","","","","","","","","","","4","R 3 :R","P 3*","146","","Magnesium sulfite hexahydrate","","- H12 Mg O9 S -","- H12 Mg O9 S -","- H12 Mg O9 S -","1","0.333333","","Bats, J. W.; Fuess, H.; Elerman, Y.","Deformation density in magnesium sulfite hexahydrate","Acta Crystallographica B (39,1983-)","1986","42","6","552","557","10.1107/S0108768186097719","","","","","","0.018","","","","","","","","","","","","","","","has coordinates","188424","2020-10-21","18:00:00",""
"1100083","5.911","0.001","5.911","0.001","5.911","0.001","96.25","0.02","96.25","0.02","96.25","0.02","202.6","","","","","","","","","","","","","4","R 3 :R","P 3*","146","","Magnesium sulfite hexahydrate","","- H12 Mg O9 S -","- H12 Mg O9 S -","- H12 Mg O9 S -","1","0.333333","","Bats, J. W.; Fuess, H.; Elerman, Y.","Deformation density in magnesium sulfite hexahydrate","Acta Crystallographica B (39,1983-)","1986","42","6","552","557","10.1107/S0108768186097719","","","","","","0.017","","","","","","","","","","","","","","","has coordinates","188422","2020-10-21","18:00:00",""
"1100095","15.895","0.001","3.105","0.001","13.367","0.001","90","","90","","90","","659.7","","","","","","","","","","","","","4","C c m m","-C 2c 2c","63","","Hexamagnesium dihydrogensulfate hydroxide","","- H14 Mg6 O16 S -","- H14 Mg6 O16 S -","- H28 Mg12 O32 S2 -","2","0.125","","Hamada, E.; Ishizawa, N.; Marumo, F.; Ohsumi, K.; Shimizugawa, Y.; Reizen, K.; Matsunami, T.","Structure of Mg~6~SO~2~(OH)~14~ determined by micro single-crystal X-ray diffraction","Acta Crystallographica B (39,1983-)","1996","52","2","266","269","10.1107/S0108768195014443","","","","","","0.073","","","","","","","","","","","","","","","has coordinates","188422","2020-10-21","18:00:00",""
"1100099","7.454","0.001","7.454","0.001","12.885","0.002","90","","90","","90","","715.9","","","","","","","","","","","","","4","P 43 21 2","P 4nw 2abw","96","","Trimagnesium bis(sulfate(VI)) dihydroxide","","- H2 Mg3 O10 S2 -","- H3 Mg3 O10 S2 -","- H12 Mg12 O40 S8 -","4","0.5","","Fleet, M. E.; Knipe, S. W.","Structure of magnesium hydroxide sulfate (2(Mg S O4) . (Mg (O H)2)) and solid solution in magnesium hydroxide sulfate hydrate and caminite","Acta Crystallographica B (39,1983-)","1997","53","3","358","363","10.1107/S0108768197000104","","","","","","","","","","","","","","","","","","","","","has coordinates","188424","2020-10-21","18:00:00",""
"1100101","11.887","0.002","12.013","0.002","6.861","0.001","90","","90","","90","","979.7","","","","","","","","","","","","Synthetic","4","P 21 21 21","P 2ac 2ab","19","","Magnesium sulfate heptahydrate","Epsomite","- H14 Mg O11 S -","- H14 Mg O11 S -","- H56 Mg4 O44 S4 -","4","1","","Calleri, M.; Gavetti, A.; Ivaldi, G.; Rubbo, M.","Synthetic epsomite, MgSO~4~ . 7H~2~O: absolute configuration and surface features of the complementary {111} forms","Acta Crystallographica Section B","1984","40","3","218","222","10.1107/S0108768184002019","","","","","","","","","","","","","","","","","","","","","has coordinates","282068","2023-03-26","10:11:44",""
"1100103","8.83","0.001","8.83","0.001","9.075","0.001","90","","90","","120","","612.8","","","","","","","","","","","","","4","R 3 :H","R 3","146","","Magnesium sulfate(IV) hexahydrate","","- H12 Mg O9 S -","- H12 Mg O9 S -","- H36 Mg3 O27 S3 -","3","0.333333","","Flack, H","Etude de la structure cristalline du sulfite de magnesium hexahydrate, Mg S O3 (H2 O)6","Acta Crystallographica B (24,1968-38,1982)","1973","29","","656","658","10.1107/S0567740873003110","","","","","","0.059","","","","","","","","","","","","","","","has coordinates","186639","2020-10-21","18:00:00",""
"1101062","5.4931","0.0012","15.038","0.003","5.6511","0.0011","90","","90","","90","","466.81","0.17","1100","","1100","","","","","","","","","3","Imma(00\g)s00","","","","","","- Ca2 Fe2 O5 -","- Ca2 Fe3 O6 -","- Ca8 Fe12 O24 -","4","","SN5023","Krüger, Hannes; Kahlenberg, Volker","Incommensurately modulated ordering of tetrahedral chains in Ca~2~Fe~2~O~5~ at elevated temperatures","Acta Crystallographica Section B","2005","61","06","656","662","10.1107/S0108768105026480","","","0.71073","MoKα","","0.0667","0.053","","","0.0535","0.055","","","","3.15","3.15","2.91","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1200007","5.583","0.005","14.58","0.02","5.374","0.005","90","","90","","90","","437.4","","","","","","","","","","","","","4","I b m 2","I 2 -2b","46","","Calcium iron aluminium oxide (2/1.3/0.7/5)","","- Al0.72 Ca2 Fe1.28 O5 -","- Al0.72 Ca2 Fe1.28 O5 -","- Al2.88 Ca8 Fe5.12 O20 -","4","0.5","","Colville, A A; Geller, S","Crystal structures of Ca~2~ Fe~1.43~ Al~0.57~ O~5~ and Ca~2~ Fe~1.28~ Al~0.72~ O~5~","Acta Crystallographica B (24,1968-38,1982)","1972","28","","3196","3200","10.1107/S0567740872007733","","","","","","0.032","","","","","","","","","","","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"1200009","5.584","0.005","14.6","0.01","5.374","0.005","90","","90","","90","","438.1","","","","","","","","","","","","","4","I b m 2","I 2 -2b","46","","Calcium iron(III) aluminium oxide (2/1.5/0.5/5)","Brownmillerite","- Al Ca2 Fe O5 -","- Al Ca2 Fe O5 -","- Al4 Ca8 Fe4 O20 -","4","0.5","","Colville, A A; Geller, S","The Crystal Structure of Brownmillerite, Ca2 Fe Al O5","Acta Crystallographica B (24,1968-38,1982)","1971","27","","2311","2315","10.1107/S056774087100579X","","","","","","0.027","","","","","","","","","","","","","","","has coordinates","130149","2020-10-21","18:00:00",""
"1200013","5.425","0.001","5.425","0.001","9.836","0.004","90","","90","","120","","250.7","","","","","","","","","","","","","3","R -3 m :H","-R 3 2""","166","","Potasium nitrate - β","","- K N O3 -","- K N O3 -","- K3 N3 O9 -","3","0.0833333","","Nimmo, J. K.; Lucas, B. W.","The crystal structures of γ- and β-KNO~3~ and the α ←γ ←β phase transformations","Acta Crystallographica B (24,1968-38,1982)","1976","32","7","1968","1971","10.1107/S0567740876006894","","","","","","0.13","","","","","","","","","","","","","","","has coordinates","189448","2020-10-21","18:00:00",""
"2002890","11.211","0.005","12.862","0.003","23.05","0.01","90","","94.37","0.03","90","","3314","2","293","","293","","","","","","","","","6","P 1 21/n 1","-P 2yn","14","","","","- C24 H66 Mo12 N4 O50 P2 -","- C24 Mo12 N4 O50 P2 -","- C48 Mo24 N8 O100 P4 -","2","0.5","AB0384","Lyxell,D-G.; Bostrom,D.; Hashimoto,M.; Pettersson,L.","Multicomponent Polyanions. 53. Structure of Tetrakis(trimethylammonium) Tetra-μ-oxo-bis(triaquahexadecaoxo(trioxophenylphosphato)hexamolybdate) Dihydrate, [NH(CH~3~)~3~]~4~[{(C~6~H~5~P)Mo~6~O~21~(H~2~O)~3~}~2~].2H~2~O","Acta Crystallographica Section B","1998","54","4","424","430","10.1107/S010876819701776X","","","0.71073","MoKα","","0.049","0.037","","0.07","0.059","","","","1.189","1.12","1.12","","","","","has coordinates","209447","2020-10-21","18:00:00",""
"2002891","6.1676","0.0001","6.1661","0.0001","20.8093","0.0003","90","","91","0.01","90","","791.26","0.02","295","","295","","","","","","","","","3","A 1 2/a 1","-A 2ya","15","","","","- Al4.5 Fe Si -","- Al5.5 Fe -","- Al44 Fe8 -","8","1","AB0388","Hansen, Vidar; Hauback, Bjørn; Sundberg, M.; Rømming, Chr.; Gjønnes, Jon","β-Al~4.5~FeSi: A Combined Synchrotron Powder Diffraction, Electron Diffraction, High-Resolution Electron Microscopy and Single-Crystal X-ray Diffraction Study of a Faulted Structure","Acta Crystallographica Section B","1998","54","4","351","357","10.1107/S0108768197017047","","","1.0983","synchrotronX-ray","","","","","","","","","","4.452","","","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2002892","5.2997","0.0006","5.2997","0.0006","7.0758","0.0009","90","","90","","90","","198.74","0.04","293","","293","","","","","","","","","4","P 41 21 2","P 4abw 2nw","92","","","","- Al1.95 Na1.95 O4 Si0.05 -","- Al1.95 Na1.95 O4 Si0.05 -","- Al3.9 Na3.9 O8 Si0.1 -","2","0.25","AB0390","Thompson, John G; Withers, Ray L.; Melnitchenko, Alexandra; Palethorpe, Stephen R.","Cristobalite-Related Phases in the NaAlO~2~‒NaAlSiO~4~ System. I. Two Tetragonal and Two Orthorhombic Structures","Acta Crystallographica Section B","1998","54","5","531","546","10.1107/S0108768197019927","","","1.5418","CuKα","","","","","","","","","","","","","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2002893","10.416","0.003","14.25","0.003","5.2038","0.0009","90","","90","","90","","772.4","0.3","293","","293","","","","","","","","","4","P b c a","-P 2ac 2ab","61","","","","- Al1.75 Na1.75 O4 Si0.25 -","- Al0.07 Na0.372 O0.184 Si0.07 -","- Al0.56 Na2.976 O1.472 Si0.56 -","8","1","AB0390","Thompson, John G; Withers, Ray L.; Melnitchenko, Alexandra; Palethorpe, Stephen R.","Cristobalite-Related Phases in the NaAlO~2~‒NaAlSiO~4~ System. I. Two Tetragonal and Two Orthorhombic Structures","Acta Crystallographica Section B","1998","54","5","531","546","10.1107/S0108768197019927","","","1.5418","CuKα","","","","","","","","","","","","","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2002894","10.3872","0.0007","10.3872","0.0007","7.1589","0.0008","90","","90","","90","","772.4","0.11","293","","293","","","","","","","","","4","P 41 21 2","P 4abw 2nw","92","","","","- Al1.65 Na1.65 O4 Si0.35 -","- Al1.65 Na1.616 O4 Si0.35 -","- Al13.2 Na12.928 O32 Si2.8 -","8","1","AB0390","Thompson, John G; Withers, Ray L.; Melnitchenko, Alexandra; Palethorpe, Stephen R.","Cristobalite-Related Phases in the NaAlO~2~‒NaAlSiO~4~ System. I. Two Tetragonal and Two Orthorhombic Structures","Acta Crystallographica Section B","1998","54","5","531","546","10.1107/S0108768197019927","","","1.5418","CuKα","","","","","","","","","","","","","","","","","has coordinates","192015","2020-10-21","18:00:00",""
"2002895","10.385","0.001","14.198","0.003","5.1925","0.0006","90","","90","","90","","765.6","0.2","293","","293","","","","","","","","","4","P b c a","-P 2ac 2ab","61","","","","- Al1.55 Na1.55 O4 Si0.45 -","- Al0.116 Na0.456 O0.26 Si0.116 -","- Al0.928 Na3.648 O2.08 Si0.928 -","8","1","AB0390","Thompson, John G; Withers, Ray L.; Melnitchenko, Alexandra; Palethorpe, Stephen R.","Cristobalite-Related Phases in the NaAlO~2~‒NaAlSiO~4~ System. I. Two Tetragonal and Two Orthorhombic Structures","Acta Crystallographica Section B","1998","54","5","531","546","10.1107/S0108768197019927","","","1.5418","CuKα","","","","","","","","","","","","","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2002896","10.214","0.002","14.226","0.007","10.308","0.001","90","","90","","90","","1497.8","0.8","293","","293","","","","","","","","","4","P b 21 a","P -2a -2ab","29","","","","- Al1.15 Na1.15 O4 Si0.85 -","- Al0.066 Na0.154 O0.112 Si0.066 -","- Al1.056 Na2.464 O1.792 Si1.056 -","16","4","AB0390","Thompson, John G; Withers, Ray L.; Melnitchenko, Alexandra; Palethorpe, Stephen R.","Cristobalite-Related Phases in the NaAlO~2~‒NaAlSiO~4~ System. I. Two Tetragonal and Two Orthorhombic Structures","Acta Crystallographica Section B","1998","54","5","531","546","10.1107/S0108768197019927","","","1.5418","CuKα","","","","","","","","","","","","","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2002897","14.553","0.001","14.553","0.001","14.553","0.001","90","","90","","90","","3082","0.6","293","","293","","","","","","","","","4","P 21 3","P 2ac 2ab 3","198","","","","- Al1.45 Na1.45 O4 Si0.55 -","- Al1.45 Na1.45025 O4 Si0.55 -","- Al46.4 Na46.408 O128 Si17.6 -","32","2.66667","","Withers, Ray L.; Thompson, John G.; Melnitchenko, Alexandra; Palethorpe, Stephen R.","Cristobalite-related phases in the NaAlO2-NaAlSiO4 system II. A commensurately modulated cubic structure","Acta Crystallographica, Section B","1998","54","","547","557","","","","1.5418","CuKα","","","","","","","","","","","","","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2002899","7.392","0.004","8.895","0.004","15.115","0.008","89.12","0.02","87.46","0.02","84.54","0.02","988.3","0.9","295","","","","","","","","","","","6","P -1","-P 1","2","","","","- C4 H6 N4 Na2 Ni O3 -","- C4 H6 N4 Na2 Ni O3 -","- C16 H24 N16 Na8 Ni4 O12 -","4","2","AB0396","Ptasiewicz-Bąk, H.; Olovsson, I.; McIntyre, G.J.","Structure, Charge and Spin Density in Na~2~Ni(CN)~4~.3H~2~O at 295 and 30 K","Acta Crystallographica Section B","1998","54","5","600","612","10.1107/S0108768198002286","","","0.71069","MoKα","","","0.0201","","","0.03","","","","","1.283","1.283","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2002900","7.32","0.002","8.902","0.002","15.204","0.004","89.333","0.006","87.336","0.007","83.621","0.006","983.5","0.4","30","","","","","","","","","","","6","P -1","-P 1","2","","","","- C4 H6 N4 Na2 Ni O3 -","- C4 H6 N4 Na2 Ni O3 -","- C16 H24 N16 Na8 Ni4 O12 -","4","2","AB0396","Ptasiewicz-Bąk, H.; Olovsson, I.; McIntyre, G.J.","Structure, Charge and Spin Density in Na~2~Ni(CN)~4~.3H~2~O at 295 and 30 K","Acta Crystallographica Section B","1998","54","5","600","612","10.1107/S0108768198002286","","neutron","0.8417","neutron","","","0.0493","","","0.0685","","","","","2.191","2.191","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2002906","8.36","0.002","6.33","0.001","14.75","0.003","90","","92.86","0.03","90","","779.6","0.3","293","2","293","2","","","","","","","","5","P 1 21 1","P 2yb","4","Lys.3HIO3","α,ε‒diaminocapronic acid.3HIO~3~","","- C6 H17 I3 N2 O11 -","- C6 H17 I3 N2 O11 -","- C12 H34 I6 N4 O22 -","2","1","AN0540","A. M. Petrosyan; R. P. Sukiasyan; S. S. Terzyan; V. M. Burbelo","Interaction of lysine with iodic acid","Acta Crystallographica Section B","1999","55","2","221","225","10.1107/S0108768198011975","","","0.71073","MoKα","","0.0339","0.0338","","0.0921","0.0918","","","","1.071","1.071","1.071","","","","","has coordinates","176759","2020-10-21","18:00:00",""
"2002907","13.2691","0.0006","6.6848","0.0004","10.7629","0.0006","90","","90","","90","","954.68","0.09","293","","293","","","","","","","","","5","P n a 21","P 2c -2n","33","","Cs(0.05)Rb(0.95)TiOAsO4","","- As2 Cs0.14 O10 Rb1.86 Ti2 -","- As2 Cs0.136 O10 Rb1.864 Ti2 -","- As8 Cs0.544 O40 Rb7.456 Ti8 -","4","1","AN0545","Womersley, M. N.; Thomas, P. A.; Corker, D. L.","Investigation of the Cs~<i>x~</i>Rb~1{-~<i>x</i>}TiOAsO~4~ Series. I. Crystal Structure Analysis and Pseudo-symmetry","Acta Crystallographica Section B","1998","54","5","635","644","10.1107/S0108768198002985","","","0.71073","MoKα","","","0.0206","","","0.0213","","","","","1.0901","1.0901","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2002908","13.33","0.002","6.7181","0.0009","10.762","0.001","90","","90","","90","","963.8","0.2","293","","293","","","","","","","","","5","P n a 21","P 2c -2n","33","","Cs(0.31)Rb(0.69)TiOAsO4","","- As2 Cs0.62 O10 Rb1.38 Ti2 -","- As2 Cs0.62 O10 Rb1.38 Ti2 -","- As8 Cs2.48 O40 Rb5.52 Ti8 -","4","1","AN0545","Womersley, M. N.; Thomas, P. A.; Corker, D. L.","Investigation of the Cs~<i>x~</i>Rb~1{-~<i>x</i>}TiOAsO~4~ Series. I. Crystal Structure Analysis and Pseudo-symmetry","Acta Crystallographica Section B","1998","54","5","635","644","10.1107/S0108768198002985","","","0.71073","MoKα","","","0.0375","","","0.0425","","","","","1.0882","1.0882","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2002909","13.392","0.004","6.769","0.002","10.7524","0.0008","90","","90","","90","","974.7","0.4","293","","293","","","","","","","","","5","P n a 21","P 2c -2n","33","","Cs(0.58)Rb(0.42)TiOAsO4","","- As2 Cs1.15 O10 Rb0.85 Ti2 -","- As2 Cs1.145 O10 Rb0.855 Ti2 -","- As8 Cs4.58 O40 Rb3.42 Ti8 -","4","1","AN0545","Womersley, M. N.; Thomas, P. A.; Corker, D. L.","Investigation of the Cs~<i>x~</i>Rb~1{-~<i>x</i>}TiOAsO~4~ Series. I. Crystal Structure Analysis and Pseudo-symmetry","Acta Crystallographica Section B","1998","54","5","635","644","10.1107/S0108768198002985","","","0.71073","MoKα","","","0.0224","","","0.0231","","","","","1.118","1.118","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2002910","13.426","0.001","6.8054","0.0006","10.7205","0.0009","90","","90","","90","","979.52","0.14","293","","293","","","","","","","","","5","P n a 21","P 2c -2n","33","","Cs(0.71)Rb(0.29)TiOAsO4","","- As2 Cs1.43 O10 Rb0.57 Ti2 -","- As2 Cs1.429 O10 Rb0.571 Ti2 -","- As8 Cs5.716 O40 Rb2.284 Ti8 -","4","1","AN0545","Womersley, M. N.; Thomas, P. A.; Corker, D. L.","Investigation of the Cs~<i>x~</i>Rb~1{-~<i>x</i>}TiOAsO~4~ Series. I. Crystal Structure Analysis and Pseudo-symmetry","Acta Crystallographica Section B","1998","54","5","635","644","10.1107/S0108768198002985","","","0.71073","MoKα","","","0.0287","","","0.0349","","","","","1.873","1.873","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2002911","13.467","0.004","6.836","0.001","10.704","0.002","90","","90","","90","","985.4","0.4","293","","293","","","","","","","","","5","P n a 21","P 2c -2n","33","","Cs(0.86)Rb(0.14)TiOAsO4","","- As2 Cs1.73 O10 Rb0.27 Ti2 -","- As2 Cs1.732 O10 Rb0.268 Ti2 -","- As8 Cs6.928 O40 Rb1.072 Ti8 -","4","1","AN0545","Womersley, M. N.; Thomas, P. A.; Corker, D. L.","Investigation of the Cs~<i>x~</i>Rb~1{-~<i>x</i>}TiOAsO~4~ Series. I. Crystal Structure Analysis and Pseudo-symmetry","Acta Crystallographica Section B","1998","54","5","635","644","10.1107/S0108768198002985","","","0.71073","MoKα","","","0.0279","","","0.0323","","","","","1.4451","1.4451","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2002912","13.43","0.001","6.8","0.001","10.762","0.002","90","","90","","90","","982.8","0.2","153","","153","","","","","","","","","5","P n a 21","P 2c -2n","33","","Cs(0.71)Rb(0.29)TiOAsO4","","- As2 Cs1.4 O10 Rb0.6 Ti2 -","- As2 Cs1.396 O10 Rb0.604 Ti2 -","- As8 Cs5.584 O40 Rb2.416 Ti8 -","4","1","AN0545","Womersley, M. N.; Thomas, P. A.; Corker, D. L.","Investigation of the Cs~<i>x~</i>Rb~1{-~<i>x</i>}TiOAsO~4~ Series. I. Crystal Structure Analysis and Pseudo-symmetry","Acta Crystallographica Section B","1998","54","5","635","644","10.1107/S0108768198002985","","","0.71073","MoKα","","","0.0231","","","0.0321","","","","","1.7816","1.7816","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2002913","13.442","0.005","6.816","0.002","10.735","0.002","90","","90","","90","","983.5","0.5","120","","120","","","","","","","","","5","P n a 21","P 2c -2n","33","","Cs(0.86)Rb(0.14)TiOAsO4","","- As2 Cs1.72 O10 Rb0.28 Ti2 -","- As2 Cs1.719 O10 Rb0.281 Ti2 -","- As8 Cs6.876 O40 Rb1.124 Ti8 -","4","1","AN0545","Womersley, M. N.; Thomas, P. A.; Corker, D. L.","Investigation of the Cs~<i>x~</i>Rb~1{-~<i>x</i>}TiOAsO~4~ Series. I. Crystal Structure Analysis and Pseudo-symmetry","Acta Crystallographica Section B","1998","54","5","635","644","10.1107/S0108768198002985","","","0.71073","MoKα","","","0.0197","","","0.0303","","","","","1.7631","1.7631","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2002914","13.466","0.003","6.837","0.0008","10.704","0.002","90","","90","","90","","985.5","0.3","293","2","293","2","","","","","","","","5","P n a 21","P 2c -2n","33","","Cs(0.9)Rb(0.1)TiOAsO4","","- As2 Cs1.8 O10 Rb0.16 Ti2 -","- As2 Cs1.8025 O10 Rb0.15 Ti2 -","- As8 Cs7.21 O40 Rb0.6 Ti8 -","4","1","AN0546","Thomas, P. A.; Womersley, M. N.","Investigation of the Cs~<i>x~</i>Rb~1{-~<i>x</i>}TiOAsO~4~ Series. II. The Problems of Interpretation of Residual Electron Densities in a Polar Space Group","Acta Crystallographica Section B","1998","54","5","645","651","10.1107/S0108768198002997","","","0.71073","MoKα","","0.0306","0.0279","","0.0591","0.0579","","","","1.123","1.128","1.128","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2002915","7.235","0.002","13.056","0.004","14.415","0.004","90","","90","","90","","1361.6","0.7","110","2","110","2","","","","","","","","4","P 21 21 21","P 2ac 2ab","19","","N-Acetyl-L-tyrosine Ethyl Ester Monohydrate","","- C13 H19 N O5 -","- C13 H19 N O5 -","- C52 H76 N4 O20 -","4","1","AN0551","Slimane Dahaoui; Christian Jelsch; Judith A. K. Howard; Claude Lecomte","Charge density study of <i>N</i>-acetyl-<small>L</small>-tyrosine ethyl ester monohydrate derived from CCD area detector data","Acta Crystallographica Section B","1999","55","2","226","230","10.1107/S0108768198012099","","","0.71073","MoKα","","","0.0272","","","0.0202","","","","","0.65","0.65","","","","","has coordinates,has Fobs","201955","2020-10-21","18:00:00",""
"2002916","7.3827","0.0002","13.1421","0.0004","14.515","0.0004","90","","90","","90","","1408.31","0.07","293","2","293","2","","","","","","","","4","P 21 21 21","P 2ac 2ab","19","","N-Acetyl-L-tyrosine Ethyl Ester Monohydrate","","- C13 H19 N O5 -","- C13 H19 N O5 -","- C52 H76 N4 O20 -","4","1","AN0551","Slimane Dahaoui; Christian Jelsch; Judith A. K. Howard; Claude Lecomte","Charge density study of <i>N</i>-acetyl-<small>L</small>-tyrosine ethyl ester monohydrate derived from CCD area detector data","Acta Crystallographica Section B","1999","55","2","226","230","10.1107/S0108768198012099","","","0.71073","MoKα","","0.0526","0.0382","","0.0997","0.0874","","","","1.103","1.084","1.084","","","","","has coordinates,has Fobs","201955","2020-10-21","18:00:00",""
"2002917","7.4889","0.0008","17.273","0.002","7.4073","0.0008","90","0.0001","111.937","0.006","90","0.0001","888.8","0.2","295","2","295","2","","","","","","","","4","P 1 21/n 1","-P 2yn","14","","[1-(2-aminoethyl)-1,2-dihydroimidazolidene-2]nitroacetonitrile","","- C7 H11 N5 O2 -","- C7 H11 N5 O2 -","- C28 H44 N20 O8 -","4","1","AN0555","Chernyshev, Vladimir V.; Fitch, Andrew N.; Sonneveld, Eduard J.; Kurbakov, Alexander I.; Makarov, Vadim A.; Tafeenko, Victor A.","Crystal and molecular structures of 2-[1-(2-aminoethyl)-2-imidazolidinylidene]-2-nitroacetonitrile (C~7~H~11~N~5~O~2~) and 2,6-diamino-5-hydroxy-3-nitro-4<i>H</i>-pyrazolo[1,5-<i>a</i>]pyrimidin-7-one monohydrate (C~6~H~6~N~6~O~4~·H~2~O) from X-ray, synchrotron and neutron powder diffraction data","Acta Crystallographica Section B","1999","55","4","554","562","10.1107/S010876819900213X","","","0.85617","synchrotron","","","","","","","","","","1.45","","","","","","","has coordinates","188599","2020-10-21","18:00:00",""
"2002918","17.576","0.003","10.9","0.002","4.6738","0.0006","90","0.0001","92.867","0.008","90","0.0001","894.3","0.3","295","2","295","2","","","","","","","","4","P 1 21/n 1","-P 2yn","14","","3,7-diamino-4-nitro-6-hydroxy-8-oxopyrazolo[1,5-a]pyrimidine monohydrate","","- C6 H8 N6 O5 -","- C6 H8 N6 O5 -","- C24 H32 N24 O20 -","4","1","AN0555","Chernyshev, Vladimir V.; Fitch, Andrew N.; Sonneveld, Eduard J.; Kurbakov, Alexander I.; Makarov, Vadim A.; Tafeenko, Victor A.","Crystal and molecular structures of 2-[1-(2-aminoethyl)-2-imidazolidinylidene]-2-nitroacetonitrile (C~7~H~11~N~5~O~2~) and 2,6-diamino-5-hydroxy-3-nitro-4<i>H</i>-pyrazolo[1,5-<i>a</i>]pyrimidin-7-one monohydrate (C~6~H~6~N~6~O~4~·H~2~O) from X-ray, synchrotron and neutron powder diffraction data","Acta Crystallographica Section B","1999","55","4","554","562","10.1107/S010876819900213X","","","0.95044","synchrotron","","","","","","","","","","1.75","","","","","","","has coordinates","201955","2020-10-21","18:00:00",""
"2002919","18.281","0.0018","5.379","0.0005","8.155","0.0008","90","","91.25","0.009","90","","801.72","0.13","295","","295","","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","p-phenylenediamine.2 phenol","(1,4-diaminobenzene).2(hydroxybenzene)","","- C18 H20 N2 O2 -","- C18 H20 N2 O2 -","- C36 H40 N4 O4 -","2","0.5","BK0047","Loehlin, J. H.; Franz, K. J.; Gist, L.; Moore, R. H.","Supramolecular Alcohol‒Amine Crystals and Their Hydrogen-Bond Patterns","Acta Crystallographica Section B","1998","54","5","695","704","10.1107/S0108768198003231","","","0.71073","MoKα","","0.132","0.04","","0.138","0.091","","","","1.059","1.118","1.118","","","","","has coordinates","176759","2020-10-21","18:00:00",""
"2002920","26.629","0.005","5.426","0.001","8.095","0.002","90","","95.15","0.02","90","","1164.9","0.4","295","2","295","2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","p-phenylenediamine.2 p-phenylphenol","1,4-diaminobenzene.2 4-phenylphenol","","- C30 H28 N2 O2 -","- C30 H28 N2 O2 -","- C60 H56 N4 O4 -","2","0.5","BK0047","Loehlin, J. H.; Franz, K. J.; Gist, L.; Moore, R. H.","Supramolecular Alcohol‒Amine Crystals and Their Hydrogen-Bond Patterns","Acta Crystallographica Section B","1998","54","5","695","704","10.1107/S0108768198003231","","","0.71073","MoKα","","0.0758","0.0477","","0.1382","0.1197","","","","1.03","1.102","1.102","","","","","has coordinates","176759","2020-10-21","18:00:00",""
"2002921","14.94","0.002","5.4816","0.0005","8.372","0.001","90","","90.25","0.01","90","","685.62","0.14","295","2","295","2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","p-phenylenediamine.2,6-dihydroxynaphthalene","(1,4-diaminobenzene).(2,6-dihydroxynaphthalene)","","- C16 H16 N2 O2 -","- C16 H16 N2 O2 -","- C32 H32 N4 O4 -","2","0.5","BK0047","Loehlin, J. H.; Franz, K. J.; Gist, L.; Moore, R. H.","Supramolecular Alcohol‒Amine Crystals and Their Hydrogen-Bond Patterns","Acta Crystallographica Section B","1998","54","5","695","704","10.1107/S0108768198003231","","","0.71073","MoKα","","0.0997","0.0495","","0.1125","0.0922","","","","1.05","1.129","1.129","","","","","has coordinates","176759","2020-10-21","18:00:00",""
"2002922","31.2595","0.0011","5.1534","0.0002","8.2639","0.0005","90","","104.189","0.004","90","","1290.64","0.11","295","","295","","","","","","","","","4","C 1 2/c 1","-C 2yc","15","p-phenylenediamine.1,6-hexanediol","(1,4-diaminobenzene).(1,6-dihydroxyhexane)","","- C12 H22 N2 O2 -","- C12 H22 N2 O2 -","- C48 H88 N8 O8 -","4","0.5","BK0047","Loehlin, J. H.; Franz, K. J.; Gist, L.; Moore, R. H.","Supramolecular Alcohol‒Amine Crystals and Their Hydrogen-Bond Patterns","Acta Crystallographica Section B","1998","54","5","695","704","10.1107/S0108768198003231","","","0.71073","MoKα","","0.06","0.041","","0.089","0.072","","","","0.845","0.778","0.778","","","","","has coordinates","176759","2020-10-21","18:00:00",""
"2002923","4.4878","0.0007","8.785","0.002","11.987","0.001","70","0.01","86.67","0.01","82.18","0.01","439.93","0.13","295","2","295","2","","","","","","","","5","P -1","-P 1","2","1,4-phenylenediamine.2p-chlorophenol","(1,4-diaminobenzene).2(4-chloro,1-hydroxybenzene)","","- C18 H18 Cl2 N2 O2 -","- C18 H18 Cl2 N2 O2 -","- C18 H18 Cl2 N2 O2 -","1","0.5","BK0047","Loehlin, J. H.; Franz, K. J.; Gist, L.; Moore, R. H.","Supramolecular Alcohol‒Amine Crystals and Their Hydrogen-Bond Patterns","Acta Crystallographica Section B","1998","54","5","695","704","10.1107/S0108768198003231","","","0.71073","MoKα","","0.0624","0.0401","","0.1082","0.0952","","","","1.04","1.09","1.09","","","","","has coordinates","176759","2020-10-21","18:00:00",""
"2002924","13.585","0.002","5.806","0.003","5.603","0.002","90","","90","","90","","441.9","0.3","","","","","","","","","","","","4","P 21 21 21","P 2ac 2ab","","","","","- C5 H5 N O -","- C20 H20 N4 O4 -","- C20 H20 N4 O4 -","1","0.25","BK0048","Yang, H.W.; Craven, B.M.","Charge Density Study of 2-Pyridone","Acta Crystallographica Section B","1998","54","6","912","920","10.1107/S0108768198006545","","","0.71073","MoKα","","","","","","","","","","","","","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2002925","7.531","0.003","5.874","0.002","10.399","0.004","90","","90","","90","","460","0.3","200","","200","","","","","","","","","4","P n m a","-P 2ac 2n","62","","ammonium tetrafluoroberyllate","","- Be F4 H8 N2 -","- Be F4 H8 N2 -","- Be4 F16 H32 N8 -","4","0.5","BK0051","Srivastava, R. C.; Klooster, W. T.; Koetzle, T. F.","Neutron structures of ammonium tetrafluoroberyllate","Acta Crystallographica Section B","1999","55","1","17","23","10.1107/S010876819800737X","","neutron","1.0462","neutron","","0.0679","0.0679","","0.0733","0.0733","","","","1.0428","1.0428","1.0428","","","","","has coordinates,has Fobs","176759","2020-10-21","18:00:00",""
"2002926","15.017","0.006","5.876","0.003","10.418","0.004","90","","90","","90","","919.3","0.7","163","","163","","","","","","","","","4","P n a 21","P 2c -2n","33","","ammonium tetrafluoroberyllate","","- Be F4 H8 N2 -","- Be F4 H8 N2 -","- Be8 F32 H64 N16 -","8","2","BK0051","Srivastava, R. C.; Klooster, W. T.; Koetzle, T. F.","Neutron structures of ammonium tetrafluoroberyllate","Acta Crystallographica Section B","1999","55","1","17","23","10.1107/S010876819800737X","","neutron","1.0462","neutron","","0.0476","0.0476","","0.0552","0.0552","","","","1.065","1.065","1.065","","","","","has coordinates,has Fobs","176759","2020-10-21","18:00:00",""
"2002927","14.997","0.005","5.86","0.003","10.402","0.004","90","","90","","90","","914.2","0.7","20","","20","","","","","","","","","4","P n a 21","P 2c -2n","33","","ammonium tetrafluoroberyllate","","- Be F4 H8 N2 -","- Be F4 H8 N2 -","- Be8 F32 H64 N16 -","8","2","BK0051","Srivastava, R. C.; Klooster, W. T.; Koetzle, T. F.","Neutron structures of ammonium tetrafluoroberyllate","Acta Crystallographica Section B","1999","55","1","17","23","10.1107/S010876819800737X","","neutron","1.0462","neutron","","0.0342","0.0342","","0.0405","0.0405","","","","1.0436","1.0436","1.0436","","","","","has coordinates,has Fobs","176759","2020-10-21","18:00:00",""
"2002928","7.4544","0.0004","6.0826","0.0006","20.0946","0.0012","90","","90","","90","","911.13","0.12","","","","","","","","","","","","2","P b c a","-P 2ac 2ab","61","","","","- C12 H12 -","- C12 H12 -","- C48 H48 -","4","0.5","BK0054","Kaduk, J.A.; Golab, J.T.","Structures of 2,6-disubstituted naphthalenes","Acta Crystallographica Section B","1999","55","1","85","94","10.1107/S0108768198008945","","","1.5406","Cu","","","","","","","","","","","","","","","","","has coordinates","176759","2020-10-21","18:00:00",""
"2002929","3.7061","0.0008","7.4688","0.0014","8.535","0.002","86.62","0.02","85.49","0.02","87.99","0.02","235","0.09","","","","","","","","","","","","3","P -1","-P 1","2","","","","- C12 H8 O4 -","- C12 H8 O4 -","- C12 H8 O4 -","1","0.5","BK0054","Kaduk, J.A.; Golab, J.T.","Structures of 2,6-disubstituted naphthalenes","Acta Crystallographica Section B","1999","55","1","85","94","10.1107/S0108768198008945","","","1.5406","Cu","","","","","","","","","","","","","","","","","has coordinates","176759","2020-10-21","18:00:00",""
"2002930","13.41931","0.00014","6.14869","0.00005","7.15257","0.00005","90","","100.4","0.001","90","","580.471","0.009","","","","","","","","","","","","3","P 1 21/c 1","-P 2ybc","14","","","","- C14 H12 O4 -","- C14 H12 O4 -","- C28 H24 O8 -","2","0.5","BK0054","Kaduk, J.A.; Golab, J.T.","Structures of 2,6-disubstituted naphthalenes","Acta Crystallographica Section B","1999","55","1","85","94","10.1107/S0108768198008945","","","1.15023","synchrotron","","","","","","","","","","","","","","","","","has coordinates","176759","2020-10-21","18:00:00",""
"2002931","17.674","0.003","17.674","0.003","12.516","0.003","90","","90","","120","","3385.8","1.1","","","","","","","","","","","","3","P 63/m","-P 6c","","","","","- Al177 Cr49 Ni -","- Al182 Cr52 Ni4 -","- Al182 Cr52 Ni4 -","1","0.0833333","BK0060","Marsh, R. E.","Concerning the κ Phase of Al‒Cr‒Ni","Acta Crystallographica Section B","1998","54","6","925","926","10.1107/S0108768198007393","","","0.71073","MoKα","","","0.041","","","","","","","","","","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2002932","11.397","0.002","8.871","0.002","7.222","0.004","90","","95.12","0.03","90","","727.3","0.5","173","2","173","2","","","","","","","","5","C 1 2/c 1","-C 2yc","15","","5,6-dichlorobenzfurazan-1-oxide","","- C6 H2 Cl2 N2 O2 -","- C6 H2 Cl2 N2 O2 -","- C24 H8 Cl8 N8 O8 -","4","0.5","BK0061","Ojala, Charles R.; Ojala, William H.; Britton, Doyle; Gougoutas, J. Z.","Packing similarities of three isosteric molecules: 4,5-dichlorophthalic anhydride, 4,5-dibromophthalic anhydride and 5,6-dichlorobenzfurazan 1-oxide, including three polymorphs of 5,6-dichlorobenzfurazan 1-oxide","Acta Crystallographica Section B","1999","55","4","530","542","10.1107/S0108768199000348","","","0.71073","MoKα","","0.034","0.029","","0.076","0.073","","","","1.127","1.144","1.144","","","","","has coordinates,has Fobs","176759","2020-10-21","18:00:00",""
"2002933","11.554","0.002","8.926","0.002","7.31","0.006","90","","96.1","0.04","90","","749.6","0.7","297","2","297","2","","","","","","","","5","C 1 2/c 1","-C 2yc","15","","5,6-dichlorobenzfurazan-1-oxide","","- C6 H2 Cl2 N2 O2 -","- C6 H2 Cl2 N2 O2 -","- C24 H8 Cl8 N8 O8 -","4","0.5","BK0061","Ojala, Charles R.; Ojala, William H.; Britton, Doyle; Gougoutas, J. Z.","Packing similarities of three isosteric molecules: 4,5-dichlorophthalic anhydride, 4,5-dibromophthalic anhydride and 5,6-dichlorobenzfurazan 1-oxide, including three polymorphs of 5,6-dichlorobenzfurazan 1-oxide","Acta Crystallographica Section B","1999","55","4","530","542","10.1107/S0108768199000348","","","0.71073","MoKα","","0.042","0.035","","0.085","0.08","","","","1.093","1.127","1.127","","","","","has coordinates,has Fobs","176759","2020-10-21","18:00:00",""
"2002934","7.0679","0.0006","11.7502","0.0009","9.0114","0.0007","90","","98.563","0.001","90","","740.05","0.1","173","2","173","2","","","","","","","","5","P 1 21/n 1","-P 2yn","14","","5,6-dichlorobenzfurazan-1-oxide","","- C6 H2 Cl2 N2 O2 -","- C6 H2 Cl2 N2 O2 -","- C24 H8 Cl8 N8 O8 -","4","1","BK0061","Ojala, Charles R.; Ojala, William H.; Britton, Doyle; Gougoutas, J. Z.","Packing similarities of three isosteric molecules: 4,5-dichlorophthalic anhydride, 4,5-dibromophthalic anhydride and 5,6-dichlorobenzfurazan 1-oxide, including three polymorphs of 5,6-dichlorobenzfurazan 1-oxide","Acta Crystallographica Section B","1999","55","4","530","542","10.1107/S0108768199000348","","","0.71073","MoKα","","0.043","0.038","","0.11","0.106","","","","1.044","1.093","1.093","","","","","has coordinates,has disorder,has Fobs","176759","2020-10-21","18:00:00",""
"2002935","7.1739","0.0002","11.8351","0.0002","9.0639","0.0001","90","","98.35","0.001","90","","761.4","0.03","297","2","297","2","","","","","","","","5","P 1 21/n 1","-P 2yn","14","","5,6-dichlorobenzfurazan-1.oxide","","- C6 H2 Cl2 N2 O2 -","- C6 H2 Cl2 N2 O2 -","- C24 H8 Cl8 N8 O8 -","4","1","BK0061","Ojala, Charles R.; Ojala, William H.; Britton, Doyle; Gougoutas, J. Z.","Packing similarities of three isosteric molecules: 4,5-dichlorophthalic anhydride, 4,5-dibromophthalic anhydride and 5,6-dichlorobenzfurazan 1-oxide, including three polymorphs of 5,6-dichlorobenzfurazan 1-oxide","Acta Crystallographica Section B","1999","55","4","530","542","10.1107/S0108768199000348","","","0.71073","MoKα","","0.041","0.036","","0.107","0.104","","","","1.731","1.844","1.844","","","","","has coordinates,has disorder,has Fobs","176759","2020-10-21","18:00:00",""
"2002936","7.2233","0.0001","9.0549","0.0003","11.57","0.0004","90","","95.315","0.002","90","","753.5","0.04","173","2","173","2","","","","","","","","5","C 1 2/c 1","-C 2yc","15","","5,6-dichlorobenzfurazan-1-oxide","","- C6 H2 Cl2 N2 O2 -","- C6 H2 Cl2 N2 O2 -","- C24 H8 Cl8 N8 O8 -","4","0.5","BK0061","Ojala, Charles R.; Ojala, William H.; Britton, Doyle; Gougoutas, J. Z.","Packing similarities of three isosteric molecules: 4,5-dichlorophthalic anhydride, 4,5-dibromophthalic anhydride and 5,6-dichlorobenzfurazan 1-oxide, including three polymorphs of 5,6-dichlorobenzfurazan 1-oxide","Acta Crystallographica Section B","1999","55","4","530","542","10.1107/S0108768199000348","","","0.71073","MoKα","","0.03","0.027","","0.073","0.071","","","","1.116","1.151","1.151","","","","","has coordinates,has Fobs","176759","2020-10-21","18:00:00",""
"2002937","7.293","0.005","9.061","0.006","11.618","0.002","90","","96.12","0.03","90","","763.4","0.7","297","2","297","2","","","","","","","","5","C 1 2/c 1","-C 2yc","15","","5,6-dichlorobenzfurazan-1-oxide'","","- C6 H2 Cl2 N2 O2 -","- C6 H2 Cl2 N2 O2 -","- C24 H8 Cl8 N8 O8 -","4","0.5","BK0061","Ojala, Charles R.; Ojala, William H.; Britton, Doyle; Gougoutas, J. Z.","Packing similarities of three isosteric molecules: 4,5-dichlorophthalic anhydride, 4,5-dibromophthalic anhydride and 5,6-dichlorobenzfurazan 1-oxide, including three polymorphs of 5,6-dichlorobenzfurazan 1-oxide","Acta Crystallographica Section B","1999","55","4","530","542","10.1107/S0108768199000348","","","0.71073","MoKα","","0.069","0.038","","0.136","0.099","","","","0.825","0.806","0.806","","","","","has coordinates,has Fobs","176759","2020-10-21","18:00:00",""
"2002938","11.987","0.004","8.994","0.003","7.423","0.004","90","","92.91","0.04","90","","799.2","0.6","297","2","297","2","","","","","","","","4","C 1 2/c 1","-C 2yc","15","4,5-dichlorophthalic anhydride","","","- C8 H2 Cl2 O3 -","- C8 H2 Cl2 O3 -","- C32 H8 Cl8 O12 -","4","0.5","BK0061","Ojala, Charles R.; Ojala, William H.; Britton, Doyle; Gougoutas, J. Z.","Packing similarities of three isosteric molecules: 4,5-dichlorophthalic anhydride, 4,5-dibromophthalic anhydride and 5,6-dichlorobenzfurazan 1-oxide, including three polymorphs of 5,6-dichlorobenzfurazan 1-oxide","Acta Crystallographica Section B","1999","55","4","530","542","10.1107/S0108768199000348","","","0.71073","MoKα","","0.033","0.029","","0.085","0.082","","","","1.063","1.088","1.088","","","","","has coordinates,has Fobs","176759","2020-10-21","18:00:00",""
"2002939","12.923","0.003","9.209","0.002","7.628","0.0015","105.08","0.03","99.2","0.03","81.29","0.03","859.5","0.4","297","2","297","2","","","","","","","","4","C -1","-P 1 (1/2*x+1/2*y,1/2*x-1/2*y,-z)","2","4,5-dibromophthalic anhydride","","","- C8 H2 Br2 O3 -","- C8 H2 Br2 O3 -","- C32 H8 Br8 O12 -","4","","BK0061","Ojala, Charles R.; Ojala, William H.; Britton, Doyle; Gougoutas, J. Z.","Packing similarities of three isosteric molecules: 4,5-dichlorophthalic anhydride, 4,5-dibromophthalic anhydride and 5,6-dichlorobenzfurazan 1-oxide, including three polymorphs of 5,6-dichlorobenzfurazan 1-oxide","Acta Crystallographica Section B","1999","55","4","530","542","10.1107/S0108768199000348","","","0.71073","MoKα","","0.099","0.05","","0.139","0.117","","","","1.028","1.12","1.12","","","","","has coordinates","201955","2020-10-21","18:00:00",""
"2002940","10.76","0.001","7.74","0.001","27.145","0.003","90","","90","","90","","2260.7","0.4","293","","293","","","","","","","","","5","P b c a","-P 2ac 2ab","61","","Potassium 3-benzoylthiophene-2-carboxylate","","- C12 H7 K O3 S -","- C12 H7 K O3 S -","- C96 H56 K8 O24 S8 -","8","1","BK0064","Craven, B. M.; Ballas, F. L.","Thermal vibrations in potassium 3-benzoyl-2-thiophenecarboxylate","Acta Crystallographica Section B","1999","55","3","375","379","10.1107/S0108768198012907","","","1.5418","CuKα","","0.034","0.032","","0.037","0.036","","","","2.486","2.561","2.561","","","","","has coordinates","176759","2020-10-21","18:00:00",""
"2002942","7.85758","0.00003","7.86793","0.00003","7.8765","0.0003","90","","90","","90","","486.948","0.019","813","","","","","","","","","","","3","C m c m","-C 2c 2","63","","","","- Na Nb O3 -","- Na Nb O3 -","- Na8 Nb8 O24 -","8","0.5","BM0015","Darlington, C. N. W.; Knight, K. S.","High-temperature phases of NaNbO~3~ and NaTaO~3~","Acta Crystallographica Section B","1999","55","1","24","30","10.1107/S010876819800963X","","neutron","","neutron","","","","","","","","","","","","","","","","","has coordinates","198388","2020-10-21","18:00:00",""
"2002943","7.83729","0.00004","7.84887","0.00004","7.85728","0.00004","90","","90","","90","","483.332","0.004","803","","","","","","","","","","","3","C m c m","-C 2c 2","63","","","","- Na O3 Ta -","- Na O3 Ta -","- Na8 O24 Ta8 -","8","0.5","BM0015","Darlington, C. N. W.; Knight, K. S.","High-temperature phases of NaNbO~3~ and NaTaO~3~","Acta Crystallographica Section B","1999","55","1","24","30","10.1107/S010876819800963X","","neutron","","neutron","","","","","","","","","","","","","","","","","has coordinates","198486","2020-10-21","18:00:00",""
"2002944","5.56896","0.00002","5.56896","0.00002","3.94408","0.00002","90","","90","","90","","122.319","0.0009","888","","","","","","","","","","","3","P 4/m b m","-P 4 2ab","","","","","- Na Nb O3 -","- Na Nb O3 -","- Na2 Nb2 O6 -","2","0.125","BM0015","Darlington, C. N. W.; Knight, K. S.","High-temperature phases of NaNbO~3~ and NaTaO~3~","Acta Crystallographica Section B","1999","55","1","24","30","10.1107/S010876819800963X","","neutron","","neutron","","","","","","","","","","","","","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2002945","5.55465","0.00002","5.55465","0.00002","3.93426","0.00002","90","","90","","90","","121.388","0.0009","878","","","","","","","","","","","3","P 4/m b m","-P 4 2ab","","","","","- Na O3 Ta -","- Na O3 Ta -","- Na2 O6 Ta2 -","2","0.125","BM0015","Darlington, C. N. W.; Knight, K. S.","High-temperature phases of NaNbO~3~ and NaTaO~3~","Acta Crystallographica Section B","1999","55","1","24","30","10.1107/S010876819800963X","","neutron","","neutron","","","","","","","","","","","","","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2002946","14.417","0.001","12.02","0.001","12.042","0.001","119.99","0.007","105.991","0.007","87.224","0.01","1727.4","0.3","200","","200","","","","","","","","","3","P -1","-P 1","2","","4,5-dimethylpyrazole","","- C5 H8 N2 -","- C5 H8 N2 -","- C60 H96 N24 -","12","6","BM0017","Infantes, L.; Foces-Foces, C.; Elguero,J.","3(5),4-Dimethyl- and 3,4,5-trimethylpyrazole at 200K. X-ray crystallography and quantum-chemical analysis","Acta Crystallographica Section B","1999","55","3","441","447","10.1107/S0108768198014013","","","1.5418","CuKα","","0.087","0.075","","0.105","0.092","","","","0.856","0.848","0.848","","","","","has coordinates","176759","2020-10-21","18:00:00",""
"2002947","14.1911","0.0009","8.252","0.0006","16.7382","0.0019","90","","90.696","0.009","90","","1960","0.3","200","","200","","","","","","","","","3","I 1 2/a 1","-I 2ya","15","","3,4,5-trimethylpyrazole","","- C6 H10 N2 -","- C6 H12 N2 -","- C72 H144 N24 -","12","1.5","BM0017","Infantes, L.; Foces-Foces, C.; Elguero,J.","3(5),4-Dimethyl- and 3,4,5-trimethylpyrazole at 200K. X-ray crystallography and quantum-chemical analysis","Acta Crystallographica Section B","1999","55","3","441","447","10.1107/S0108768198014013","","","1.5418","CuKα","","0.059","0.048","","0.063","0.054","","","","0.913","0.887","0.887","","","","","has coordinates,has Fobs","176759","2020-10-21","18:00:00",""
"2002948","9.179989","","9.179989","","9.179989","","90","","90","","90","","773.6","","","","","","","","","","","","","3","P 21 3","P 2ac 2ab 3","","","","","- O8 W2 Zr -","- O8 W2 Zr -","- O32 W8 Zr4 -","4","0.333333","","Evans, J. S. O.; David, W. I. F.; Sleight, A. W.","Structural investigation of the negative-thermal-expansion material ZrW~2~O~8~","Acta Crystallographica, Section B","1999","55","3","333","340","10.1107/S0108768198016966","","neutron","","neutron","","","","","","","","","","","","","","","","","has coordinates","188604","2020-10-21","18:00:00",""
"2002949","10.464","0.004","10.464","","15.056","0.004","90","","90","","120","","1427.7","0.7","294.2","0.2","294","2","","","","","","","","6","P 65 2 2","P 65 2 (0 0 1)","179","","","","- Co0.2 H2 Na O5 P Zn0.8 -","- Na O5 P Zn -","- Na12 O60 P12 Zn12 -","12","1","BM0019","Madeleine Helliwell","Determination of the site of incorporation of cobalt in CoZnPO-CZP by multiple-wavelength anomalous-dispersion crystallography","Acta Crystallographica Section B","1999","55","3","327","332","10.1107/S0108768198014414","","","1.5418","CuKα","","0.0607","0.0513","","","","0.1252","","","","","","1.081","","","","has coordinates","198601","2020-10-21","18:00:00",""
"2002950","32.456","0.005","5.674","0.002","3.995","0.002","90","","90","","90","","735.7","0.5","295","2","295","2","","","","","","","","3","P n n m","-P 2 2n","58","","strontium niobium oxide","","- Nb5 O17 Sr5 -","- Nb5 O17 Sr5 -","- Nb10 O34 Sr10 -","2","0.25","","Abrahams, Sidney C.; Schmalle, Helmut W.; Williams, Tim; Reller, Armin; Lichtenberg, Frank; Widmer, Daniel; Bednorz, J. Georg; Spreiter, Rolf; Bosshard, Christian; Günter, Peter","Centrosymmetric or Noncentrosymmetric? Case Study and Structural Redetermination of Sr~5~Nb~5~O~17~","Acta Crystallographica, Section B","1998","54","","399","416","","","","0.71073","MoKα","","0.0987","0.0221","","0.0779","0.0551","","","","0.716","0.809","0.809","","","","","has coordinates","277834","2022-09-14","16:39:43",""
"2002951","32.456","0.005","5.674","0.002","3.995","0.002","90","","90","","90","","735.7","0.5","295","2","295","2","","","","","","","","3","P n n m","-P 2 2n","58","","strontium niobium oxide","","- Nb5 O17 Sr5 -","- Nb5 O17 Sr5 -","- Nb10 O34 Sr10 -","2","0.25","","Abrahams, Sidney C.; Schmalle, Helmut W.; Williams, Tim; Reller, Armin; Lichtenberg, Frank; Widmer, Daniel; Bednorz, J. Georg; Spreiter, Rolf; Bosshard, Christian; Günter, Peter","Centrosymmetric or Noncentrosymmetric? Case Study and Structural Redetermination of Sr~5~Nb~5~O~17~","Acta Crystallographica, Section B","1998","54","","399","416","","","","0.71073","MoKα","","0.0611","0.0221","","0.0655","0.0575","","","","0.764","0.925","0.925","","","","","has coordinates","277834","2022-09-14","16:39:43",""
"2002952","12.377","0.0007","9.7522","0.0006","13.8543","0.0011","90","","97.326","0.006","90","","1658.6","0.19","295","2","293","2","","","","","","","","6","P 1 21/n 1","-P 2yn","14","Aminoguanidinium hexafluorozirconate hydrate","","","- C H10 F6 N4 O Zr -","- C H8 F6 N4 O Zr -","- C8 H64 F48 N32 O8 Zr8 -","8","2","BR0070","Ross II, C. R.; Paulsen, B. L.; Nielson, R. M.; Abrahams, S. C.","Aminoguanidinium(2+) Hexafluorozirconate Monohydrate: A Co-Product of Preparing the Ferroelectric Anhydrous Salt","Acta Crystallographica Section B","1998","54","4","417","423","10.1107/S0108768197020090","","","0.71073","MoKα","","0.0337","0.0299","","0.087","0.0842","","","","1.119","1.143","1.143","","","","","has coordinates","176759","2020-10-21","18:00:00",""
"2002953","9.0971","0.0006","9.0971","0.0006","9.0971","0.0006","90","","90","","90","","752.85","0.09","295","","295","","","","","","","","","4","I m -3","-I 2 2 3","204","","","","- Co1.26 Fe2.74 La0.743 Sb12 -","- Co1.26 Fe2.74 La0.743 Sb12 -","- Co2.52 Fe5.48 La1.486 Sb24 -","2","0.0416667","BR0074","Chakoumakos, Bryan C.; Sales, Brian C.; Mandrus, David; Keppens, Veerle","Disparate atomic displacements in skutterudite-type LaFe~3~CoSb~12~, a model for thermoelectric behavior","Acta Crystallographica Section B","1999","55","3","341","347","10.1107/S0108768198018345","","neutron","0.8387","neutron","","","0.045","","","0.035","","","","1.31","1.735","1.735","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2002954","9.0854","0.0011","9.0854","0.0011","9.0854","0.0011","90","","90","","90","","749.95","0.16","200","","200","","","","","","","","","4","I m -3","-I 2 2 3","204","","","","- Co1.26 Fe2.74 La0.743 Sb12 -","- Co1.256 Fe2.744 La0.743 Sb12 -","- Co2.512 Fe5.488 La1.486 Sb24 -","2","0.0416667","BR0074","Chakoumakos, Bryan C.; Sales, Brian C.; Mandrus, David; Keppens, Veerle","Disparate atomic displacements in skutterudite-type LaFe~3~CoSb~12~, a model for thermoelectric behavior","Acta Crystallographica Section B","1999","55","3","341","347","10.1107/S0108768198018345","","neutron","0.8387","neutron","","","0.048","","","0.036","","","","1.34","1.805","1.805","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2002955","9.0857","0.0011","9.0857","0.0011","9.0857","0.0011","90","","90","","90","","750.02","0.16","150","","150","","","","","","","","","4","I m -3","-I 2 2 3","204","","","","- Co1.26 Fe2.74 La0.743 Sb12 -","- Co1.256 Fe2.744 La0.743 Sb12 -","- Co2.512 Fe5.488 La1.486 Sb24 -","2","0.0416667","BR0074","Chakoumakos, Bryan C.; Sales, Brian C.; Mandrus, David; Keppens, Veerle","Disparate atomic displacements in skutterudite-type LaFe~3~CoSb~12~, a model for thermoelectric behavior","Acta Crystallographica Section B","1999","55","3","341","347","10.1107/S0108768198018345","","neutron","0.8387","neutron","","","0.045","","","0.036","","","","1.35","1.814","1.814","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2002956","9.0813","0.0005","9.0813","0.0005","9.0813","0.0005","90","","90","","90","","748.93","0.07","125","","125","","","","","","","","","4","I m -3","-I 2 2 3","204","","","","- Co1.26 Fe2.74 La0.743 Sb12 -","- Co1.256 Fe2.744 La0.743 Sb12 -","- Co2.512 Fe5.488 La1.486 Sb24 -","2","0.0416667","BR0074","Chakoumakos, Bryan C.; Sales, Brian C.; Mandrus, David; Keppens, Veerle","Disparate atomic displacements in skutterudite-type LaFe~3~CoSb~12~, a model for thermoelectric behavior","Acta Crystallographica Section B","1999","55","3","341","347","10.1107/S0108768198018345","","neutron","0.8387","neutron","","","0.062","","","0.043","","","","1.26","1.578","1.578","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2002957","9.0809","0.0004","9.0809","0.0004","9.0809","0.0004","90","","90","","90","","748.84","0.06","100","","100","","","","","","","","","4","I m -3","-I 2 2 3","204","","","","- Co1.26 Fe2.74 La0.743 Sb12 -","- Co1.256 Fe2.744 La0.743 Sb12 -","- Co2.512 Fe5.488 La1.486 Sb24 -","2","0.0416667","BR0074","Chakoumakos, Bryan C.; Sales, Brian C.; Mandrus, David; Keppens, Veerle","Disparate atomic displacements in skutterudite-type LaFe~3~CoSb~12~, a model for thermoelectric behavior","Acta Crystallographica Section B","1999","55","3","341","347","10.1107/S0108768198018345","","neutron","0.8387","neutron","","","0.041","","","0.031","","","","1.23","1.518","1.518","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2002958","9.0814","0.0005","9.0814","0.0005","9.0814","0.0005","90","","90","","90","","748.96","0.07","75","","75","","","","","","","","","4","I m -3","-I 2 2 3","204","","","","- Co1.26 Fe2.74 La0.743 Sb12 -","- Co1.256 Fe2.744 La0.743 Sb12 -","- Co2.512 Fe5.488 La1.486 Sb24 -","2","0.0416667","BR0074","Chakoumakos, Bryan C.; Sales, Brian C.; Mandrus, David; Keppens, Veerle","Disparate atomic displacements in skutterudite-type LaFe~3~CoSb~12~, a model for thermoelectric behavior","Acta Crystallographica Section B","1999","55","3","341","347","10.1107/S0108768198018345","","neutron","0.8387","neutron","","","0.042","","","0.034","","","","1.36","1.846","1.846","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2002959","9.0839","0.0006","9.0839","0.0006","9.0839","0.0006","90","","90","","90","","749.58","0.09","50","","50","","","","","","","","","4","I m -3","-I 2 2 3","204","","","","- Co1.26 Fe2.74 La0.743 Sb12 -","- Co1.256 Fe2.744 La0.743 Sb12 -","- Co2.512 Fe5.488 La1.486 Sb24 -","2","0.0416667","BR0074","Chakoumakos, Bryan C.; Sales, Brian C.; Mandrus, David; Keppens, Veerle","Disparate atomic displacements in skutterudite-type LaFe~3~CoSb~12~, a model for thermoelectric behavior","Acta Crystallographica Section B","1999","55","3","341","347","10.1107/S0108768198018345","","neutron","0.8387","neutron","","","0.039","","","0.031","","","","1.24","1.549","1.549","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2002960","9.0771","0.0004","9.0771","0.0004","9.0771","0.0004","90","","90","","90","","747.9","0.06","25","","25","","","","","","","","","4","I m -3","-I 2 2 3","204","","","","- Co1.26 Fe2.74 La0.743 Sb12 -","- Co1.256 Fe2.744 La0.743 Sb12 -","- Co2.512 Fe5.488 La1.486 Sb24 -","2","0.0416667","BR0074","Chakoumakos, Bryan C.; Sales, Brian C.; Mandrus, David; Keppens, Veerle","Disparate atomic displacements in skutterudite-type LaFe~3~CoSb~12~, a model for thermoelectric behavior","Acta Crystallographica Section B","1999","55","3","341","347","10.1107/S0108768198018345","","neutron","0.8387","neutron","","","0.049","","","0.036","","","","1.39","1.932","1.932","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2002961","9.0762","0.0012","9.0762","0.0012","9.0762","0.0012","90","","90","","90","","747.67","0.17","10","","10","","","","","","","","","4","I m -3","-I 2 2 3","204","","","","- Co1.26 Fe2.74 La0.743 Sb12 -","- Co1.256 Fe2.744 La0.743 Sb12 -","- Co2.512 Fe5.488 La1.486 Sb24 -","2","0.0416667","BR0074","Chakoumakos, Bryan C.; Sales, Brian C.; Mandrus, David; Keppens, Veerle","Disparate atomic displacements in skutterudite-type LaFe~3~CoSb~12~, a model for thermoelectric behavior","Acta Crystallographica Section B","1999","55","3","341","347","10.1107/S0108768198018345","","neutron","0.8387","neutron","","","0.037","","","0.029","","","","1.16","1.343","1.343","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2002962","10.4232","0.0001","17.6675","0.0002","7.5363","0.0001","90","","90","","90","","1387.82","0.03","293","2","293","2","","","","","","","","5","P c c n","-P 2ab 2ac","56","","aminoguanidinium(2+) hexafluorosilicate","","- C H8 F6 N4 Si -","- C H8 F6 N4 Si -","- C8 H64 F48 N32 Si8 -","8","1","BR0080","Ross II, Charles R.; Bauer, M.R.; Nielson, R.M; Abrahams, S.C.","Anhydrous ammonioguanidinium(2+) and dihydrated bis[aminoguanidinium(1+)] hexafluorosilicates: new co-products of preparing ferroelectric ammonioguanidinium(2+) hexafluorozirconate","Acta Crystallographica Section B","1999","55","2","246","254","10.1107/S0108768198013044","","","1.5418","CuKα","","0.0268","0.0255","","","","0.0653","","","","","","1.146","","","","has coordinates","176759","2020-10-21","18:00:00",""
"2002963","6.5124","0.0001","6.6952","0.0002","8.0215","0.0003","70.723","0.002","82.745","0.002","89.243","0.003","327.348","0.017","293","2","293","2","","","","","","","","6","P -1","-P 1","2","","diaminoguanidinium hexafluorosilicate dihydrate","","- C2 H18 F6 N8 O2 Si -","- C2 H18 F6 N8 O2 Si -","- C2 H18 F6 N8 O2 Si -","1","0.5","BR0080","Ross II, Charles R.; Bauer, M.R.; Nielson, R.M; Abrahams, S.C.","Anhydrous ammonioguanidinium(2+) and dihydrated bis[aminoguanidinium(1+)] hexafluorosilicates: new co-products of preparing ferroelectric ammonioguanidinium(2+) hexafluorozirconate","Acta Crystallographica Section B","1999","55","2","246","254","10.1107/S0108768198013044","","","1.5418","CuKα","","0.0305","0.0301","","","","0.0745","","","","","","1.065","","","","has coordinates","176759","2020-10-21","18:00:00",""
"2002964","19.769","0.009","7.685","0.002","8.858","0.003","90","","100.6","0.04","90","","1322.8","1.4","15","0.5","","","","","","","","","","5","C 1 2/c 1","-C 2yc","","","","","- Cs3 H3.5 O12 P0.5 S2.5 -","- Cs3 H5 O12 P S2 -","- Cs12 H20 O48 P4 S8 -","4","0.5","","","","Acta Crystallographica, Section B","1999","55","","285","296","","","neutron","1.0462","Neutron","","0.111","","","0.084","","0.038","","","1.3","","","","","","","has coordinates","176759","2020-10-21","18:00:00",""
"2002965","19.769","0.009","7.685","0.002","8.858","0.003","90","","100.6","0.04","90","","1322.8","1.4","15","0.5","","","","","","","","","","5","C 1 2/c 1","-C 2yc","","","","","- Cs3 H3.5 O12 P0.5 S2.5 -","- Cs3 H3.5 O12 P S2 -","- Cs12 H14 O48 P4 S8 -","4","0.5","","","","Acta Crystallographica, Section B","1999","55","","285","296","","","neutron","1.0462","Neutron","","0.108","","","0.081","","0.036","","","1.25","","","","","","","has coordinates","176759","2020-10-21","18:00:00",""
"2002966","4.547","0.002","5.947","0.003","14.731","0.009","90","","90","","90","","398.3","0.4","143","1","143","1","","","","","","","","5","P 21 21 21","P 2ac 2ab","19","","N-trifluoromethyl formamide","","- C2 H2 F3 N O -","- C2 H2 F3 N O -","- C8 H8 F12 N4 O4 -","4","1","CA0001","Perpetuo, Genivaldo; Buschmann, Jürgen; Luger, Peter; Lentz, Dieter; Dreissig, D.","Low-temperature crystallization and structure determination of <i>N</i>-(trifluoromethyl)formamide, <i>N</i>-(2,2,2-trifluoroethyl)formamide and 2,2,2-trifluoroethyl isocyanide","Acta Crystallographica Section B","1999","55","1","70","77","10.1107/S0108768198006570","","","0.71068","MoKα","","0.123","0.0696","","0.2259","0.1708","","","","1.105","1.105","1.105","","","","","has coordinates","201955","2020-10-21","18:00:00",""
"2002967","4.807","0.001","16.707","0.003","6.708","0.001","90","","109.9","0.01","90","","506.55","0.16","141","1","141","1","","","","","","","","5","P 1 21/n 1","-P 2yn","14","","","","- C3 H4 F3 N O -","- C3 H4 F3 N O -","- C12 H16 F12 N4 O4 -","4","1","CA0001","Perpetuo, Genivaldo; Buschmann, Jürgen; Luger, Peter; Lentz, Dieter; Dreissig, D.","Low-temperature crystallization and structure determination of <i>N</i>-(trifluoromethyl)formamide, <i>N</i>-(2,2,2-trifluoroethyl)formamide and 2,2,2-trifluoroethyl isocyanide","Acta Crystallographica Section B","1999","55","1","70","77","10.1107/S0108768198006570","","","0.71068","MoKα","","0.0783","0.0508","","0.1402","0.1619","","","","1.085","1.085","1.085","","","","","has coordinates","201955","2020-10-21","18:00:00",""
"2002968","5.668","0.002","9.266","0.003","8.626","0.002","90","","90","","90","","453","0.2","163","1","163","1","","","","","","","","4","P 21 21 21","P 2ac 2ab","19","","2,2,2-trifluoroethyl isocyanide","","- C3 H2 F3 N -","- C3 H2 F3 N -","- C12 H8 F12 N4 -","4","1","CA0001","Perpetuo, Genivaldo; Buschmann, Jürgen; Luger, Peter; Lentz, Dieter; Dreissig, D.","Low-temperature crystallization and structure determination of <i>N</i>-(trifluoromethyl)formamide, <i>N</i>-(2,2,2-trifluoroethyl)formamide and 2,2,2-trifluoroethyl isocyanide","Acta Crystallographica Section B","1999","55","1","70","77","10.1107/S0108768198006570","","","0.71068","MoKα","","0.0627","0.0329","","0.0976","0.0839","","","","1.008","1.044","1.044","","","","","has coordinates","201955","2020-10-21","18:00:00",""
"2002971","8.3506","0.0009","18.0102","0.0017","9.636","0.0014","90","","110.869","0.008","90","","1354.1","0.3","294","1","294","1","","","","","","","","5","P 1 21/a 1","-P 2yab","14","","4,4'-Sulfonyldiphenol-pyrazine (2/1)","","- C28 H24 N2 O8 S2 -","- C28 H24 N2 O8 S2 -","- C56 H48 N4 O16 S4 -","2","0.5","CF0004","Ferguson, George; Glidewell, Christopher; Gregson, Richard M.; Lavender, Emma S.","Crystal engineering using bisphenols: interwoven ladders, sheet and framework structures in the binary adducts of 4,4'-sulfonyldiphenol with pyrazine (2/1), 4,4'-bipyridyl (1/1), <i>trans</i>-1,2-bis(4-pyridyl)ethene (1/1), 1,2-bis(4-pyridyl)ethane (1/1) and 4,4'-trimethylenedipyridine (1/1), and in 4,4'-sulfonyldiphenol‒4,4'-trimethylenedipiperidine‒water (2/2/1)","Acta Crystallographica, Section B: Structural Science","1999","55","4","573","590","10.1107/S0108768199002645","","","0.7107","MoKα","","0.0489","0.0356","","","","0.0966","","","","","","1.035","","","","has coordinates,has Fobs","209626","2020-10-21","18:00:00",""
"2002972","7.5765","0.001","23.9154","0.001","11.225","0.002","90","","105.921","0.01","90","","1955.9","0.5","294","1","294","1","","","","","","","","5","P 1 21/n 1","-P 2yn","14","","4,4'-Sulfonyldiphenol-4,4'-bipyridyl (1/1)","","- C22 H18 N2 O4 S -","- C22 H18 N2 O4 S -","- C88 H72 N8 O16 S4 -","4","1","CF0004","Ferguson, George; Glidewell, Christopher; Gregson, Richard M.; Lavender, Emma S.","Crystal engineering using bisphenols: interwoven ladders, sheet and framework structures in the binary adducts of 4,4'-sulfonyldiphenol with pyrazine (2/1), 4,4'-bipyridyl (1/1), <i>trans</i>-1,2-bis(4-pyridyl)ethene (1/1), 1,2-bis(4-pyridyl)ethane (1/1) and 4,4'-trimethylenedipyridine (1/1), and in 4,4'-sulfonyldiphenol‒4,4'-trimethylenedipiperidine‒water (2/2/1)","Acta Crystallographica, Section B: Structural Science","1999","55","4","573","590","10.1107/S0108768199002645","","","0.7107","MoKα","","0.0667","0.0392","","","","0.0984","","","","","","1.053","","","","has coordinates,has Fobs","209626","2020-10-21","18:00:00",""
"2002973","7.3981","0.0008","12.7472","0.0015","13.0006","0.0013","115.037","0.008","102.398","0.01","94.239","0.01","1065.9","0.2","294","1","294","1","","","","","","","","5","P -1","-P 1","2","","4,4'-Sulphonyldiphenol - trans-1,2-bis(4-pyridyl)ethylene (1/1)","","- C24 H20 N2 O4 S -","- C24 H20 N2 O4 S -","- C48 H40 N4 O8 S2 -","2","1","CF0004","Ferguson, George; Glidewell, Christopher; Gregson, Richard M.; Lavender, Emma S.","Crystal engineering using bisphenols: interwoven ladders, sheet and framework structures in the binary adducts of 4,4'-sulfonyldiphenol with pyrazine (2/1), 4,4'-bipyridyl (1/1), <i>trans</i>-1,2-bis(4-pyridyl)ethene (1/1), 1,2-bis(4-pyridyl)ethane (1/1) and 4,4'-trimethylenedipyridine (1/1), and in 4,4'-sulfonyldiphenol‒4,4'-trimethylenedipiperidine‒water (2/2/1)","Acta Crystallographica, Section B: Structural Science","1999","55","4","573","590","10.1107/S0108768199002645","","","0.7107","MoKα","","0.0509","0.0357","","","","0.1002","","","","","","0.98","","","","has coordinates,has disorder,has Fobs","209626","2020-10-21","18:00:00",""
"2002974","7.7599","0.0009","12.4866","0.0016","12.914","0.002","114.003","0.014","104.694","0.014","93.69","0.013","1085.6","0.3","294","1","294","1","","","","","","","","5","P -1","-P 1","2","","4,4'Sulfonyldiphenol‒1,2-bis(4-pyridyl)ethane (1/1)","","- C24 H22 N2 O4 S -","- C24 H22 N2 O4 S -","- C48 H44 N4 O8 S2 -","2","1","CF0004","Ferguson, George; Glidewell, Christopher; Gregson, Richard M.; Lavender, Emma S.","Crystal engineering using bisphenols: interwoven ladders, sheet and framework structures in the binary adducts of 4,4'-sulfonyldiphenol with pyrazine (2/1), 4,4'-bipyridyl (1/1), <i>trans</i>-1,2-bis(4-pyridyl)ethene (1/1), 1,2-bis(4-pyridyl)ethane (1/1) and 4,4'-trimethylenedipyridine (1/1), and in 4,4'-sulfonyldiphenol‒4,4'-trimethylenedipiperidine‒water (2/2/1)","Acta Crystallographica, Section B: Structural Science","1999","55","4","573","590","10.1107/S0108768199002645","","","0.7107","MoKα","","0.0558","0.0418","","","","0.1225","","","","","","1.072","","","","has coordinates,has Fobs","209626","2020-10-21","18:00:00",""
"2002975","10.0292","0.001","15.579","0.002","15.0208","0.001","90","","105.47","0.001","90","","2261.9","0.4","150","1","150","1","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","4,4'-Sulfonyldiphenol‒4,4'-trimethylenedipyridine (1/1)","","- C25 H24 N2 O4 S -","- C25 H24 N2 O4 S -","- C100 H96 N8 O16 S4 -","4","1","CF0004","Ferguson, George; Glidewell, Christopher; Gregson, Richard M.; Lavender, Emma S.","Crystal engineering using bisphenols: interwoven ladders, sheet and framework structures in the binary adducts of 4,4'-sulfonyldiphenol with pyrazine (2/1), 4,4'-bipyridyl (1/1), <i>trans</i>-1,2-bis(4-pyridyl)ethene (1/1), 1,2-bis(4-pyridyl)ethane (1/1) and 4,4'-trimethylenedipyridine (1/1), and in 4,4'-sulfonyldiphenol‒4,4'-trimethylenedipiperidine‒water (2/2/1)","Acta Crystallographica, Section B: Structural Science","1999","55","4","573","590","10.1107/S0108768199002645","","","0.7107","MoKα","","0.0692","0.0405","","","","0.1151","","","","","","1.039","","","","has coordinates,has Fobs","209626","2020-10-21","18:00:00",""
"2002976","12.2739","0.001","19.454","0.002","20.6251","0.0013","90","","90","","90","","4924.8","0.7","294","1","294","1","","","","","","","","5","P 21 21 21","P 2ac 2ab","19","","4,4'-Sulfonyldiphenol-4,4'-trimethylenedipiperidine-water (2/2/1)","","- C25 H37 N2 O4.5 S -","- C25 H37 N2 O4.5 S -","- C200 H296 N16 O36 S8 -","8","2","CF0004","Ferguson, George; Glidewell, Christopher; Gregson, Richard M.; Lavender, Emma S.","Crystal engineering using bisphenols: interwoven ladders, sheet and framework structures in the binary adducts of 4,4'-sulfonyldiphenol with pyrazine (2/1), 4,4'-bipyridyl (1/1), <i>trans</i>-1,2-bis(4-pyridyl)ethene (1/1), 1,2-bis(4-pyridyl)ethane (1/1) and 4,4'-trimethylenedipyridine (1/1), and in 4,4'-sulfonyldiphenol‒4,4'-trimethylenedipiperidine‒water (2/2/1)","Acta Crystallographica, Section B: Structural Science","1999","55","4","573","590","10.1107/S0108768199002645","","","0.7107","MoKα","","0.0769","0.0416","","","","0.1031","","","","","","1.031","","","","has coordinates","209626","2020-10-21","18:00:00",""
"2002977","13.0288","0.0017","12.1865","0.001","12.0778","0.0012","90","","105.199","0.009","90","","1850.6","0.3","294","1","294","1","","","","","","","","4","C 1 2/c 1","-C 2yc","15","","4,4'-Biphenol‒1,10-phenanthroline (1/1)","","- C24 H18 N2 O2 -","- C24 H18 N2 O2 -","- C96 H72 N8 O8 -","4","0.5","CF0005","Ferguson, George; Glidewell, Christopher; Lavender, Emma S.","Crystal engineering using bisphenols and trisphenols. Complexes with 1,10-phenanthroline: hydrogen-bonded chains in adducts with 4,4'-biphenol (1/1) and 4,4'-sulfonyldiphenol (2/3), π‒π stacked chains in the (1/2) adduct with 4,4'-thiodiphenol, and pairwise-interwoven nets in 1,1,1-tris(4-hydroxyphenyl)ethane‒1,10-phenanthroline‒methanol (1/1/1)","Acta Crystallographica Section B","1999","55","4","591","600","10.1107/S0108768199002657","","","0.7107","MolybdenumKα","","0.0878","0.0334","","","","0.0989","","","","","","0.976","","","","has coordinates,has Fobs","176759","2020-10-21","18:00:00",""
"2002978","7.7342","0.0005","13.3624","0.0014","14.9843","0.0011","110.514","0.006","95.195","0.006","95.895","0.007","1429.3","0.2","294","1","294","1","","","","","","","","5","P -1","-P 1","2","","4,4'-Thiodiphenol‒1,10-phenanthroline (1/2)","","- C36 H26 N4 O2 S -","- C36 H26 N4 O2 S -","- C72 H52 N8 O4 S2 -","2","1","CF0005","Ferguson, George; Glidewell, Christopher; Lavender, Emma S.","Crystal engineering using bisphenols and trisphenols. Complexes with 1,10-phenanthroline: hydrogen-bonded chains in adducts with 4,4'-biphenol (1/1) and 4,4'-sulfonyldiphenol (2/3), π‒π stacked chains in the (1/2) adduct with 4,4'-thiodiphenol, and pairwise-interwoven nets in 1,1,1-tris(4-hydroxyphenyl)ethane‒1,10-phenanthroline‒methanol (1/1/1)","Acta Crystallographica Section B","1999","55","4","591","600","10.1107/S0108768199002657","","","0.7107","MolybdenumKα","","0.0648","0.0351","","","","0.1004","","","","","","1.035","","","","has coordinates,has Fobs","201955","2020-10-21","18:00:00",""
"2002979","15.8692","0.0016","24.3728","0.0017","13.0952","0.0009","90","","102.362","0.008","90","","4947.5","0.7","294","1","294","1","","","","","","","","5","C 1 2/c 1","-C 2yc","15","","4,4'-Sulfonyldiphenol‒1,10-phenanthroline (2/3)","","- C60 H44 N6 O8 S2 -","- C60 H44 N6 O8 S2 -","- C240 H176 N24 O32 S8 -","4","0.5","CF0005","Ferguson, George; Glidewell, Christopher; Lavender, Emma S.","Crystal engineering using bisphenols and trisphenols. Complexes with 1,10-phenanthroline: hydrogen-bonded chains in adducts with 4,4'-biphenol (1/1) and 4,4'-sulfonyldiphenol (2/3), π‒π stacked chains in the (1/2) adduct with 4,4'-thiodiphenol, and pairwise-interwoven nets in 1,1,1-tris(4-hydroxyphenyl)ethane‒1,10-phenanthroline‒methanol (1/1/1)","Acta Crystallographica Section B","1999","55","4","591","600","10.1107/S0108768199002657","","","0.7107","MolybdenumKα","","0.0638","0.0408","","","","0.104","","","","","","1.034","","","","has coordinates,has Fobs","176759","2020-10-21","18:00:00",""
"2002980","22.811","0.003","22.029","0.003","10.7965","0.001","90","","90","","90","","5425.3","1.1","294","1","294","1","","","","","","","","4","P b c a","-P 2ac 2ab","61","","1,1,1-Tris(4-hydroxyphenyl)ethane‒1,10-phenanthroline‒methanol (1/1/1)","","- C33 H30 N2 O4 -","- C33 H30 N2 O4 -","- C264 H240 N16 O32 -","8","1","CF0005","Ferguson, George; Glidewell, Christopher; Lavender, Emma S.","Crystal engineering using bisphenols and trisphenols. Complexes with 1,10-phenanthroline: hydrogen-bonded chains in adducts with 4,4'-biphenol (1/1) and 4,4'-sulfonyldiphenol (2/3), π‒π stacked chains in the (1/2) adduct with 4,4'-thiodiphenol, and pairwise-interwoven nets in 1,1,1-tris(4-hydroxyphenyl)ethane‒1,10-phenanthroline‒methanol (1/1/1)","Acta Crystallographica Section B","1999","55","4","591","600","10.1107/S0108768199002657","","","0.7107","MolybdenumKα","","0.1305","0.0388","","","","0.1075","","","","","","0.874","","","","has coordinates","176759","2020-10-21","18:00:00",""
"2002981","7.301","0.001","7.658","0.002","13.855","0.003","90","","90","","90","","774.6","0.3","293","2","293","2","","","","","","","","4","P 21 21 21","P 2ac 2ab","19","(R,R)-Tartaric Acid Mono (N-Methylamide) Monohydrate","(R,R)-Tartaric Acid Mono (N-Methylamide) Monohydrate","","- C5 H11 N O6 -","- C5 H11 N O6 -","- C20 H44 N4 O24 -","4","1","CF0006","Rychlewska, Urszula; Szarecka, Agnieszka; Rychlewski, Jacek; Motała, Rafał","A mediated hydrogen bond in an α-hydroxycarboxyl group: X-ray structure of (<i>R</i>,<i>R</i>)-<i>N</i>-methyltartramic acid monohydrate and an <i>ab initio</i> study of model systems","Acta Crystallographica Section B","1999","55","4","617","625","10.1107/S0108768199005091","","","0.71073","MoKα","","0.0587","0.031","","0.0839","0.0737","","","","1.065","1.063","1.063","","","","","has coordinates","201955","2020-10-21","18:00:00",""
"2002983","26.296","","26.296","","26.296","","90","","90","","90","","18183.1","","298","","","","","","","","","","","3","P a -3","-P 2ac 2ab 3","","","","","- O7 V2 Zr -","- O7 V2 Zr -","- O756 V216 Zr108 -","108","4.5","CR0528","Evans, J.S.O.; Hanson, J.C.; Sleight, A.W.","Room-Temperature Superstructure of ZrV~2~O~7~","Acta Crystallographica Section B","1998","54","6","705","713","10.1107/S0108768198000962","","","1.088","synchrotron","","","0.0366","","","0.0414","","","","","0.905","0.905","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2002984","7.3091","0.0006","7.3091","0.0006","7.3091","0.0006","90","0.007","90","0.007","90","0.007","390.47","0.06","293","","293","","","","","","","","","2","F d -3 m :2","-F 4vw 2vw 3","227","cubic_Laves","","","- Fe2 Ho -","- Fe2 Ho -","- Fe16 Ho8 -","8","0.0416667","CR0535","Streltsov V. A.","Synchrotron X-ray analysis of the electron density in HoFe~2~","Acta Crystallographica Section B","1999","55","3","321","326","10.1107/S0108768198016759","","","0.75","xray_vertical_wiggler","","0.00956","0.00956","","0.01098","0.01098","","","","1.403","1.403","1.403","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2002985","10.5","0.004","11.617","0.003","28.622","0.003","83.15","0.02","83.41","0.02","68.48","0.02","3215.2","1.6","293","2","293","2","","","","","","","","4","P -1","-P 1","2","","","","- C17 H22 N2 O3 -","- C17 H22 N2 O3 -","- C136 H176 N16 O24 -","8","4","DE0004","Kálmán, A.; Argay, Gy.","Topological Description of Pseudosymmetries in <i>trans</i>-2,3,4,5,5a,6,7,8,9,9a-Decahydro-2-methyl-4-phenylaminocarbonylbenzo[<i>f</i>][1,4]oxazepin-3-one and Other Structures which Crystallize in Space Group <i>P</i>-1 with <i>Z</i> = 8","Acta Crystallographica Section B","1998","54","6","877","888","10.1107/S0108768198005114","","","1.5418","CuKα","","0.111","0.0457","","0.1631","0.1137","","","","1.038","0.978","0.978","","","","","has coordinates","176759","2020-10-21","18:00:00",""
"2002986","23.048","0.007","34.383","0.006","11.992","0.006","90","","90","","90","","9503","6","175","","175","2","","","","","","","","5","P 21 21 21","P 2ac 2ab","19","D20P","1:1 complex of (R)-2,3:4,5-bis[1,2-(3-phenylnaphtho)]-1,6,9,12,15,18-hexaoxacycloeicosa-2,4- diene with phenylglycinium methyl ester perchlorate","","- C51 H52 Cl N O13 -","- C51 H52 Cl N O13 -","- C408 H416 Cl8 N8 O104 -","8","2","FR0005","Cram, Donald J.; de Graaff, R. A. G.; Knobler, Carolyn B.; Lingenfelter, David S.; Maverick, Emily F.; Trueblood, Kenneth N.","Chiral recognition between host and guest: a binaphthyl-18-crown-6 host with <small>D</small>-phenylglycinium methyl ester perchlorate guest. A difficult structure solved with <i>CRUNCH</i>","Acta Crystallographica Section B","1999","55","3","432","440","10.1107/S0108768198013524","","","1.5418","CuKα","","0.0896","0.0793","","0.2247","0.2112","","","","1.003","1.01","1.01","","","","","has coordinates,has disorder,has Fobs","176435","2020-10-21","18:00:00",""
"2002987","8.054","0.001","8.054","0.001","6.805","0.003","90","","90","","90","","441.4","0.2","293","2","293","2","","","","","","","","3","I 4/m c m","-I 4 2c","140","","","","- In1.4 Se2 Tl0.6 -","- In1.4 Se2 Tl0.6 -","- In5.6 Se8 Tl2.4 -","4","0.125","HA0154","Hatzisymeon, K. G.; Kokkou, S. C.; Anagnostopoulos, A. N.; Rentzeperis, P. I.","X-ray Diffraction Study of the Crystal Structure of the Tl Ternary Chalcogenides Tl~2<i>x~</i>In~2(1{-~<i>x</i>)}Se~2~, <i>x</i> = 0.2, 0.3,···0.9","Acta Crystallographica Section B","1998","54","4","358","364","10.1107/S0108768197017886","","","0.7107","MoKa","","0.0798","0.0619","","","0.1242","0.1298","","","","","","1.221","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2002988","8.056","0.001","8.056","0.001","6.826","0.002","90","","90","","90","","443","0.15","293","2","293","2","","","","","","","","3","I 4/m c m","-I 4 2c","140","","","","- In1.2 Se2 Tl0.8 -","- In1.2 Se2 Tl0.8 -","- In4.8 Se8 Tl3.2 -","4","0.125","HA0154","Hatzisymeon, K. G.; Kokkou, S. C.; Anagnostopoulos, A. N.; Rentzeperis, P. I.","X-ray Diffraction Study of the Crystal Structure of the Tl Ternary Chalcogenides Tl~2<i>x~</i>In~2(1{-~<i>x</i>)}Se~2~, <i>x</i> = 0.2, 0.3,···0.9","Acta Crystallographica Section B","1998","54","4","358","364","10.1107/S0108768197017886","","","0.7107","MoKa","","0.0495","0.0426","","","0.0942","0.0969","","","","","","1.172","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2002989","8.057","0.001","8.057","0.001","6.83","0.001","90","","90","","90","","443.37","0.1","293","2","293","2","","","","","","","","3","I 4/m c m","-I 4 2c","140","","","","- In0.8 Se2 Tl1.2 -","- In0.8 Se2 Tl1.2 -","- In3.2 Se8 Tl4.8 -","4","0.125","HA0154","Hatzisymeon, K. G.; Kokkou, S. C.; Anagnostopoulos, A. N.; Rentzeperis, P. I.","X-ray Diffraction Study of the Crystal Structure of the Tl Ternary Chalcogenides Tl~2<i>x~</i>In~2(1{-~<i>x</i>)}Se~2~, <i>x</i> = 0.2, 0.3,···0.9","Acta Crystallographica Section B","1998","54","4","358","364","10.1107/S0108768197017886","","","0.7107","MoKa","","0.0998","0.087","","","0.2233","0.2332","","","","","","1.105","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2002990","9.369","0.002","5.563","0.001","13.626","0.003","90","","92.36","0.03","90","","709.6","0.3","100","2","100","2","","","","","","","","4","P 1 21/n 1","-P 2yn","14","","2-methyl-5-nitroaniline","","- C7 H8 N2 O2 -","- C7 H8 N2 O2 -","- C28 H32 N8 O8 -","4","1","HA0171","Ellena, Javier; Goeta, Andrés E.; Howard, Judith A. K.; Wilson, Chick C.; Autino, Juan C.; Punte, Graciela","Experimental evidence for the amino-group non-planarity in nitroanilines: neutron diffraction study of 2-methyl-5-nitroaniline at 100 K","Acta Crystallographica, Section B: Structural Science","1999","55","2","209","215","10.1107/S0108768198010349","","neutron","","neutron","","0.0669","0.0669","","0.1544","0.1544","","","","1.137","1.137","1.137","","","","","has coordinates","208974","2020-10-21","18:00:00",""
"2002991","5.289","0.0001","12.6877","0.0001","11.4872","0.0001","90","","95.8136","0.0005","90","","766.887","0.017","150","2","150","2","","","","","","","","4","P 1 21 1","P 2yb","4","","L-leucyl-L-valine methanol (1:1)","","- C12 H26 N2 O4 -","- C12 H26 N2 O4 -","- C24 H52 N4 O8 -","2","1","HA0173","Görbitz, Carl Henrik; Torgersen, Eirin","Symmetry, pseudosymmetry and packing disorder in the alcohol solvates of <small>L</small>-leucyl-<small>L</small>-valine","Acta Crystallographica, Section B: Structural Science","1999","55","1","104","113","10.1107/S0108768198010192","","","0.71073","MoKα","","0.1003","0.0656","","0.179","0.1584","","","","0.985","1.064","1.064","","","","","has coordinates,has disorder,has Fobs","208976","2020-10-21","18:00:00",""
"2002992","11.0112","0.0001","23.5186","0.0001","12.2636","0.0001","90","","90.0121","0.0008","90","","3175.88","0.04","150","2","150","2","","","","","","","","4","P 1 21 1","P 2yb","4","","L-leucyl-L-valine ethanol (1:1)","","- C13 H28 N2 O4 -","- C13 H28 N2 O4 -","- C104 H224 N16 O32 -","8","4","HA0173","Görbitz, Carl Henrik; Torgersen, Eirin","Symmetry, pseudosymmetry and packing disorder in the alcohol solvates of <small>L</small>-leucyl-<small>L</small>-valine","Acta Crystallographica, Section B: Structural Science","1999","55","1","104","113","10.1107/S0108768198010192","","","0.71073","MoKα","","0.1004","0.0645","","0.1441","0.1249","","","","1.072","1.088","1.088","","","","","has coordinates,has Fobs","208976","2020-10-21","18:00:00",""
"2002993","5.1709","0.0001","14.6136","0.0002","22.423","0.0004","90","","90","","90","","1694.4","0.05","150","2","150","2","","","","","","","","4","P 21 21 21","P 2ac 2ab","19","","L-leucyl-L-valine 2-propanol (1:1)","","- C14 H30 N2 O4 -","- C14 H30 N2 O4 -","- C56 H120 N8 O16 -","4","1","HA0173","Görbitz, Carl Henrik; Torgersen, Eirin","Symmetry, pseudosymmetry and packing disorder in the alcohol solvates of <small>L</small>-leucyl-<small>L</small>-valine","Acta Crystallographica, Section B: Structural Science","1999","55","1","104","113","10.1107/S0108768198010192","","","0.71073","MoKα","","0.0796","0.0559","","0.1358","0.1225","","","","1.106","1.14","1.14","","","","","has coordinates,has disorder,has Fobs","208976","2020-10-21","18:00:00",""
"2002994","6.585","","9.038","","15.205","","94.9","","95.74","","110","","839.138","","200","2","200","2","","","","","","","","4","P -1","-P 1","2","beta-co-(BEDT-TTF)2I3","beta-co-(bis(ethylenedithio)tetrathiafulvalene)2 triiodide","","- C10 H8 I1.5 S8 -","- C10 H8 I1.479 S8 -","- C20 H16 I2.958 S16 -","2","1","HA0183","Madsen, Dennis; Burghammer, Manfred; Fiedler, Stefan; Muller, Harald","The single-crystal structure of the organic superconductor β~CO~-(BEDT-TTF)~2~I~3~ from a powder grain","Acta Crystallographica Section B","1999","55","4","601","606","10.1107/S0108768199003468","","","0.6887","Synchrotron","","0.0462","0.0371","","","","0.0812","","","","","","1.076","","","","has coordinates,has disorder","176435","2020-10-21","18:00:00",""
"2002995","7.304","0.003","9.981","0.003","19.956","0.006","90","","90","","90","","1454.8","0.9","298","","298","2","","","","","","","","4","P c c a","-P 2a 2ac","54","","","","- C8 H18 Cd O11 -","- C8 H14 Cd O11 -","- C32 H56 Cd4 O44 -","4","0.5","HR0036","Michaelides, O. A.; Tsaousis, D.; Skoulika, S.; Raptopoulou, C. P.; Terzis, A.","An Unusual Hydrogen-Bonded Network Associated with Metal-Organic Chains: Structure and Crystal Packing of the Coordination Polymer [Cd(terephthalate)(H~2~O)~3~].4H~2~O","Acta Crystallographica Section B","1998","54","5","657","662","10.1107/S0108768197020107","","","0.71073","MoKα","","0.0303","0.0277","","0.0743","0.0716","","","","1.119","1.143","1.143","","","","","has coordinates,has Fobs","176759","2020-10-21","18:00:00",""
"2002996","7.5355","0.0009","7.5355","0.0009","10.991","0.0014","90","","90","","90","","624.11","0.14","223","2","223","2","","","","","","","","5","P 42/n m c :1","P 4n 2n -1n","137","","Tetramethylammonium Sulfate","","- C8 H24 N2 O4 S -","- C8 H24 N2 O4 S -","- C16 H48 N4 O8 S2 -","2","0.125","JZ2003","Malchus, Michael; Jansen, Martin","Structural Investigations of the Phase Transitions of Tetramethylammonium Sulfate","Acta Crystallographica, Section B","1998","54","4","494","502","10.1107/S0108768197018351","","","0.7107","MoKα","","0.0407","0.0364","","0.0921","0.0888","","","","1.174","1.194","1.194","","","","","has coordinates","188597","2020-10-21","18:00:00",""
"2002997","10.8948","0.0009","10.8948","0.0009","10.789","0.002","90","","90","","90","","1280.6","0.3","293","2","293","2","","","","","","","","5","P 4/n b m :1","P 4 2 -1ab","125","","Tetramethylammonium Sulfate","","- C8 H24 N2 O4 S -","- C8 H24 N2 O4 S -","- C32 H96 N8 O16 S4 -","4","0.25","JZ2003","Malchus, Michael; Jansen, Martin","Structural Investigations of the Phase Transitions of Tetramethylammonium Sulfate","Acta Crystallographica Section B","1998","54","4","494","502","10.1107/S0108768197018351","","","0.7107","MoKα","","0.0786","0.0667","","0.1233","0.1181","","","","1.312","1.344","1.344","","","","","has coordinates","188597","2020-10-21","18:00:00",""
"2002998","12.623","0.002","12.623","0.002","26.325","0.005","90","","90","","120","","3632.7","1.1","293","2","293","2","","","","","","","","6","P 31","P 31","144","","","","- C57 H52 Cl O2 Os P3 -","- C57 H51 Cl O2 Os P3 -","- C171 H153 Cl3 O6 Os3 P9 -","3","1","JZ0004","Herbst-Irmer, Regine; Sheldrick, George M.","Refinement of Twinned Structures with <i>SHELXL</i>97","Acta Crystallographica Section B","1998","54","4","443","449","10.1107/S0108768197018454","","","0.71073","MoKα","","0.0589","0.0462","","","","0.1019","","","","","","1.067","","","","has coordinates,has disorder","176759","2020-10-21","18:00:00",""
"2002999","12.8417","0.0012","14.4195","0.0013","7.4622","0.0009","90","","90","","90","","1381.8","0.2","293","2","293","2","","","","","","","","3","P 21 21 21","P 2ac 2ab","19","titanium(IV) oxide phosphate","Pentatitanium(IV)-tetroxide-tetrakis(phosphate)","","- O20 P4 Ti5 -","- O20 P4 Ti4.999 -","- O80 P16 Ti19.996 -","4","1","JZ0005","Glaum, Robert; Reinauer, Felix","Ideal and Real Structure of Ti~5~O~4~(PO~4~)~4~: X-ray and HRTEM Investigations","Acta Crystallographica Section B","1998","54","6","722","731","10.1107/S0108768198003590","","","0.71069","MoKα","","0.0569","0.0418","","0.143","0.1364","","","","1.112","1.213","1.213","","","","","has coordinates","176759","2020-10-21","18:00:00",""
"2003000","8.075","0.002","8.871","0.002","11.606","0.002","72.69","0.03","80.07","0.03","71.84","0.03","751.3","0.3","153","2","153","2","","","","","","","","3","P 1","P 1","1","Emycin_E","","","- C19 H18 O4 -","- C19 H18 O4 -","- C38 H36 O8 -","2","2","JZ0006","Walker, Martina; Pohl, Ehmke; Herbst-Irmer, Regine; Gerlitz, Martin; Rohr, Jürgen; Sheldrick, George M.","Absolute configurations of Emycin D, E and F; mimicry of centrosymmetric space groups by mixtures of chiral stereoisomers","Acta Crystallographica Section B","1999","55","4","607","616","10.1107/S0108768199003948","","","0.71073","MoKα","","0.0779","0.0526","","","","0.1178","","","","","","1.033","","","","has coordinates","176759","2020-10-21","18:00:00",""
"2003001","7.796","0.002","7.914","0.002","22.243","0.002","90","","92.12","0.02","90","","1371.4","0.5","153","2","153","2","","","","","","","","4","P 1 21 1","P 2yb","4","Di-o-brominebenzoyl-Emycin_F","","","- C33 H24 Br2 O6 -","- C33 H24 Br2 O6 -","- C66 H48 Br4 O12 -","2","1","JZ0006","Walker, Martina; Pohl, Ehmke; Herbst-Irmer, Regine; Gerlitz, Martin; Rohr, Jürgen; Sheldrick, George M.","Absolute configurations of Emycin D, E and F; mimicry of centrosymmetric space groups by mixtures of chiral stereoisomers","Acta Crystallographica Section B","1999","55","4","607","616","10.1107/S0108768199003948","","","0.71073","MoKα","","0.0552","0.0418","","","","0.0966","","","","","","1.029","","","","has coordinates","201955","2020-10-21","18:00:00",""
"2003002","8.279","0.002","11.539","0.003","11.962","0.003","101.32","0.02","110.25","0.02","92.76","0.02","1042.9","0.5","153","2","153","2","","","","","","","","4","P 1","P 1","1","O-brominebenzoyl-Emycin_D","","","- C26 H19 Br O5 -","- C26 H19 Br O5 -","- C52 H38 Br2 O10 -","2","2","JZ0006","Walker, Martina; Pohl, Ehmke; Herbst-Irmer, Regine; Gerlitz, Martin; Rohr, Jürgen; Sheldrick, George M.","Absolute configurations of Emycin D, E and F; mimicry of centrosymmetric space groups by mixtures of chiral stereoisomers","Acta Crystallographica Section B","1999","55","4","607","616","10.1107/S0108768199003948","","","0.71073","MoKα","","0.0334","0.0307","","","","0.0892","","","","","","1.298","","","","has coordinates","176759","2020-10-21","18:00:00",""
"2003003","23.808","0.004","23.808","0.004","23.14","0.003","90","","90","","90","","13116","4","293","2","293","2","","","","","","","","3","P 4 21 2","P 4ab 2ab","90","gamma-Cyclodextrin methanol","","","?","- C48 H56 O53.28 -","- C288 H336 O319.68 -","6","0.75","KA0038","Steiner, T.; Saenger, W.","Channel-Type Crystal Packing in the Very Rare Space Group <i>P</i>42~1~2 with <i>Z</i>' = 3/4: Crystal Structure of the Complex γ-Cyclodextrin‒Methanol‒<i>n</i>-Hydrate","Acta Crystallographica Section B","1998","54","4","450","455","10.1107/S0108768197014547","","","1.54176","CuKα","","0.152","0.086","","0.2618","0.2201","","","","1.009","1.339","1.339","","","","","has coordinates,has disorder","176759","2020-10-21","18:00:00",""
"2003004","5.312","0.001","6.5557","0.0008","42.196","0.008","90","","90","","90","","1469.5","0.8","295","","","","","","","","","","","3","P 21 21 21","P 2ac 2ab","","","","","- O80 P4 W24 -","- O80 P4 W24 -","- O80 P4 W24 -","1","0.25","","Roussel, P.; Mather, G.; Domengès, B.; Groult, D.; Labbé, P.","Structural Investigation of P~4~W~24~O~80~: A New Monophosphate Tungsten Bronze","Acta Crystallographica, Section B: Structural Science","1998","54","4","365","375","10.1107/s0108768197013785","","","0.71073","MoKα","","","0.0284","","","0.0272","","","","","1.8","1.8","","","","","has coordinates","206175","2020-10-21","18:00:00",""
"2003005","10.772","0.002","10.772","0.002","10.772","0.002","90","","90","","90","","1249.9","0.4","293","","293","","","","","","","","","3","P 21 3","P 2ac 2ab 3","198","","","","- Ag7 P Se6 -","- Ag7 P Se6 -","- Ag28 P4 Se24 -","4","0.333333","LC0002","Evain, M.; Gaudin, E.; Boucher, F.; Petricek, V.; Taulelle, F.","Structures and Phase Transitions of the <i>A</i>~7~PSe~6~ (<i>A</i> = Ag, Cu) Argyrodite-Type Ionic Conductors. I. Ag~7~PSe~6~","Acta Crystallographica Section B","1998","54","4","376","383","10.1107/S0108768197019654","","","0.5609","AgK-L~2,3~","","","0.0267","","","0.0266","","","","","0.76","0.76","","","","","has coordinates","176759","2020-10-21","18:00:00",""
"2003006","10.838","0.003","10.838","0.003","10.838","0.003","90","","90","","90","","1273.1","0.6","473","","473","","","","","","","","","3","F -4 3 m","F -4 2 3","216","","","","- Ag7 P Se6 -","- Ag7.012 P Se6 -","- Ag28.048 P4 Se24 -","4","0.0416667","LC0002","Evain, M.; Gaudin, E.; Boucher, F.; Petricek, V.; Taulelle, F.","Structures and Phase Transitions of the <i>A</i>~7~PSe~6~ (<i>A</i> = Ag, Cu) Argyrodite-Type Ionic Conductors. I. Ag~7~PSe~6~","Acta Crystallographica Section B","1998","54","4","376","383","10.1107/S0108768197019654","","","0.5609","AgK-L~2,3~","","","0.0326","","","0.0372","","","","","1.4","1.4","","","","","has coordinates","198389","2020-10-21","18:00:00",""
"2003007","9.07","0.006","15","0.01","6.575","0.005","90","","90","","106.92","0.05","855.8","1.1","300","","","","","","","","","","","4","P 1 1 21/b","-P 2bc","14","","thallium dideuterium phosphate","","- D2 O4 P Tl -","- D2 O4 P Tl -","- D16 O32 P8 Tl8 -","8","2","LC0004","Ríos, Susana; Paulus, Werner; Cousson, Alain; Quilichini, Marguerite; Heger, Gernot","Isotope Effect in TlH~2~PO~4~ and TlD~2~PO~4~","Acta Crystallographica Section B","1998","54","6","790","797","10.1107/S0108768198005254","","neutron","0.8308","neutron","","","0.04","","","0.038","","","","","1.2","1.2","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2003008","10.386","0.001","10.386","0.001","11.742","0.002","90","","90","","90","","1266.6","0.4","","","9","1","","","","","","","","5","P 42 21 2","P 4n 2n","","","","","- C8 H24 P4 S8 Th -","- C8 H24 P4 S8 Th -","- C16 H48 P8 S16 Th2 -","2","0.25","","Iversen, B. B.; Larsen, F. K.; Pinkerton, A. A.; Martin, A.; Darovsky, A.; Reynolds, P. A.","Accurate charge densities in days ‒ use of synchrotrons, image plates and very low temperatures","Acta Crystallographica, Section B: Structural Science","1999","55","3","363","374","10.1107/s0108768198010398","","","0.5603","AgKα","","","","","","","","","","","","","","","","","has coordinates","249482","2020-10-21","18:00:00",""
"2003009","10.42","0.004","10.42","0.004","11.784","0.008","90","","90","","90","","1279","1","","","28","5","","","","","","","","5","P 42 21 2","P 4n 2n","","","","","- C8 H24 P4 S8 Th -","- C8 H24 P4 S8 Th -","- C16 H48 P8 S16 Th2 -","2","0.25","","Iversen, B. B.; Larsen, F. K.; Pinkerton, A. A.; Martin, A.; Darovsky, A.; Reynolds, P. A.","Accurate charge densities in days ‒ use of synchrotrons, image plates and very low temperatures","Acta Crystallographica, Section B: Structural Science","1999","55","3","363","374","10.1107/s0108768198010398","","","0.394","Synchrotron","","","","","","","","","","","","","","","","","has coordinates","249482","2020-10-21","18:00:00",""
"2003010","10.42","0.004","10.42","0.004","11.784","0.008","90","","90","","90","","1279","1","","","28","5","","","","","","","","5","P 42 21 2","P 4n 2n","","","","","- C8 H24 P4 S8 Th -","- C8 H24 P4 S8 Th -","- C16 H48 P8 S16 Th2 -","2","0.25","","Iversen, B. B.; Larsen, F. K.; Pinkerton, A. A.; Martin, A.; Darovsky, A.; Reynolds, P. A.","Accurate charge densities in days ‒ use of synchrotrons, image plates and very low temperatures","Acta Crystallographica, Section B: Structural Science","1999","55","3","363","374","10.1107/s0108768198010398","","","0.394","Synchrotron","","","","","","","","","","","","","","","","","has coordinates","249482","2020-10-21","18:00:00",""
"2003011","10.386","0.001","10.386","0.001","11.742","0.002","90","","90","","90","","1266.6","0.4","","","","","","","","","","","","5","P 42 21 2","P 4n 2n","","","","","- C8 H24 P4 S8 Th -","- C8 H24 P4 S8 Th -","- C16 H48 P8 S16 Th2 -","2","0.25","","Iversen, B. B.; Larsen, F. K.; Pinkerton, A. A.; Martin, A.; Darovsky, A.; Reynolds, P. A.","Accurate charge densities in days ‒ use of synchrotrons, image plates and very low temperatures","Acta Crystallographica, Section B: Structural Science","1999","55","3","363","374","10.1107/s0108768198010398","","","0.5603","AgKα","","","","","","","","","","","","","","","","","has coordinates","249482","2020-10-21","18:00:00",""
"2003012","12.646","0.001","12.646","0.001","3.9551","0.0002","90","","90","","90","","632.5","","790","","","","","","","","","","","4","P 4/m b m","-P 4 2ab","127","","","","- K Nb5 O15 Pb2 -","- K Nb5 O15 Pb3.1 -","- K2 Nb10 O30 Pb6.2 -","2","0.125","","Sciau, Philippe; Calvarin, Gilbert; Ravez, Jean","Structures des phases paraélectrique et ferroélectrique de Pb~2~KNb~5~O~15~","Acta Crystallographica Section B","1999","55","4","459","466","10.1107/S0108768198017984","","","1.39217","CuKβ","","","","","","","","","","","","","","","","","has coordinates","277834","2022-09-14","16:39:43",""
"2003013","12.646","0.001","12.646","0.001","3.9551","0.0002","90","","90","","90","","632.5","","790","","","","","","","","","","","4","P 4/m b m","-P 4 2ab","127","","","","- K Nb5 O15 Pb2 -","- K Nb5 O15 Pb3.1 -","- K2 Nb10 O30 Pb6.2 -","2","0.125","","Sciau, Philippe; Calvarin, Gilbert; Ravez, Jean","Structures des phases paraélectrique et ferroélectrique de Pb~2~KNb~5~O~15~","Acta Crystallographica Section B","1999","55","4","459","466","10.1107/S0108768198017984","","neutron","1.985","neutron","","","","","","","","","","","","","","","","","has coordinates","277834","2022-09-14","16:39:43",""
"2003014","17.779","0.002","18.015","0.002","3.9209","0.0004","90","","90","","90","","1255.82","","294","","","","","","","","","","","4","C m 2 m","C -2 -2","38","","","","- K Nb5 O15 Pb2 -","- K2 Nb5 O15 Pb4 -","- K8 Nb20 O60 Pb16 -","4","0.5","","Sciau, Philippe; Calvarin, Gilbert; Ravez, Jean","Structures des phases paraélectrique et ferroélectrique de Pb~2~KNb~5~O~15~","Acta Crystallographica Section B","1999","55","4","459","466","10.1107/S0108768198017984","","neutron","1.985","neutron","","","","","","","","","","","","","","","","","has coordinates","277834","2022-09-14","16:39:43",""
"2003015","17.756","0.001","18.019","0.001","3.9141","0.0002","90","","90","","90","","1252.3","","81","","","","","","","","","","","4","C m 2 m","C -2 -2","38","","","","- K Nb5 O15 Pb2 -","- K2 Nb5 O15 Pb4 -","- K8 Nb20 O60 Pb16 -","4","0.5","","Sciau, Philippe; Calvarin, Gilbert; Ravez, Jean","Structures des phases paraélectrique et ferroélectrique de Pb~2~KNb~5~O~15~","Acta Crystallographica Section B","1999","55","4","459","466","10.1107/S0108768198017984","","","1.39217","CuKβ","","","","","","","","","","","","","","","","","has coordinates","277834","2022-09-14","16:39:43",""
"2003016","14.005","0.008","13.697","0.006","15.755","0.008","90","","110.88","0.03","90","","2824","3","233","2","233","2","","","","","","","","6","C 1 2/c 1","-C 2yc","15","","","","- C6 H14 I2 N2 O2 Zn -","- C5.81 H13.43 I2 N2 O2 Zn -","- C46.48 H107.44 I16 N16 O16 Zn8 -","8","1","MU0321","Edwards, R. A.; Easteal, A. J.; Gladkikh, O. P.; Robinson, W. T.; Turnbull, M. M.; Wilkins, C. J.","A Reversible Non-disruptive Phase Transition Shown by the Zinc Iodide Dimethylformamide Complex ZnI~2~(dmf)~2~","Acta Crystallographica Section B","1998","54","5","663","670","10.1107/S0108768198000536","","","0.71073","MoKα","","0.0766","0.049","","0.1183","0.1059","","","","1.081","1.153","1.153","","","","","has coordinates,has disorder","176435","2020-10-21","18:00:00",""
"2003017","13.819","0.003","13.543","0.003","15.559","0.005","90","","110.29","0.02","90","","2731.2","1.3","131","2","131","2","","","","","","","","6","P 1 21/n 1","-P 2yn","14","","","","- C6 H14 I2 N2 O2 Zn -","- C6 H14 I2 N2 O2 Zn -","- C48 H112 I16 N16 O16 Zn8 -","8","2","MU0321","Edwards, R. A.; Easteal, A. J.; Gladkikh, O. P.; Robinson, W. T.; Turnbull, M. M.; Wilkins, C. J.","A Reversible Non-disruptive Phase Transition Shown by the Zinc Iodide Dimethylformamide Complex ZnI~2~(dmf)~2~","Acta Crystallographica Section B","1998","54","5","663","670","10.1107/S0108768198000536","","","0.71073","MoKα","","0.0583","0.0389","","0.2139","0.1263","","","","1.122","1.118","1.118","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2003018","5.941","0.003","10.08","0.003","8.282","0.002","90","","95.87","0.03","90","","493.4","0.3","293","","","","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","","","- C4 H6 N2 O2 -","- C4 H6 N2 O2 -","- C16 H24 N8 O8 -","4","1","MU0323","Lenstra; Bracke; Van Dijk; Maes; Vanhulle; Desseyn","Net Intensities: Accuracy Improvement Through a Bayesian Perspective on the Measuring Strategy and Their Persistent Lack of Precision. An Illustration","Acta Crystallographica Section B","1998","54","6","851","858","10.1107/S0108768198004637","","","0.71073","MoKα","","","0.034","","","0.037","","","","","","","","","","","has coordinates","176759","2020-10-21","18:00:00",""
"2003019","7.858","0.003","14.442","0.002","16.807","0.003","90","","92.26","0.02","90","","1905.9","0.8","","","","","","","","","","","","4","P 1 21/m 1","-P 2yb","11","","","","- C21 H15 Bi O6 -","- C42 H30 Bi2 O12 -","- C168 H120 Bi8 O48 -","4","1","MU0326","Rae, A. D.; Gainsford, G. J.; Kemmitt, T.","Disordered Structure of Polymeric Bismuth Tribenzoate, [Bi(C~6~H~5~COO)~3~]~<i>n~</i>","Acta Crystallographica Section B","1998","54","4","438","442","10.1107/S0108768197017862","","","0.71073","MoKα","","","","","","","","","","","","","","","","","has coordinates","176432","2020-10-21","18:00:00",""
"2003020","12.532","","12.532","","12.717","","90","","90","","120","","1729.64","","","","","","","","","","","","","3","R 3","R 3","","","","","- B2 Ba O2 -","- B6 Ba3 O12 -","- B36 Ba18 O72 -","6","","MU0327","Xue, D. F.; Zhang, S. Y.","Structure and Non-linear Optical Properties of β -Barium Borate","Acta Crystallographica Section B","1998","54","5","652","656","10.1107/S0108768198004649","","","0.71","MoKα","","","","","","","","","","","","","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2003021","8.9346","0.0001","8.9346","0.0001","8.9346","0.0001","90","","90","","90","","713.22","","","","","","","","","","","","","5","I -4 3 m","I -4 2 3","","","","","- Ca8 Ga8 H8 O32 Si4 -","- Ca8 Ga8.04 H7.92 O32 Si3.96 -","- Ca8 Ga8.04 H7.92 O32 Si3.96 -","1","0.0208333","","Binsted, N.; Dann, S.E.; Pack, M.J.; Weller, M.T.","","Acta Crystallographica, Section B","1998","54","","558","563","","","neutron","1.594","neutron","","","","","","","","","","","","","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2003022","8.9346","0.0002","8.9346","0.0002","8.9346","0.0002","90","","90","","90","","713.22","","","","","","","","","","","","","5","I -4","I -4","","","","","- Ca8 Ga8 H8 O32 Si4 -","- Ca8 Ga8 H8 O32 Si4 -","- Ca8 Ga8 H8 O32 Si4 -","1","0.125","","Binsted, N.; Dann, S.E.; Pack, M.J.; Weller, M.T.","","Acta Crystallographica, Section B","1998","54","","558","563","","","neutron","1.594","neutron","","","","","","","","","","","","","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2003023","8.9345","0.0001","8.9345","0.0001","8.9345","0.0001","90","","90","","90","","713.2","","","","","","","","","","","","","5","I -4","I -4","","","","","- Ca8 Ga8 H8 O32 Si4 -","- Ca8 Ga8 H8 O32 Si4 -","- Ca8 Ga8 H8 O32 Si4 -","1","0.125","","Binsted, N.; Dann, S.E.; Pack, M.J.; Weller, M.T.","","Acta Crystallographica, Section B","1998","54","","558","563","","","neutron","1.594","neutron","","","","","","","","","","","","","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2003024","12.083","0.004","18.854","0.006","10.76","0.003","90","","107.29","0.03","90","","2340.5","1.3","293","2","293","2","","","","","","","","4","P 1 21/a 1","-P 2yab","14","2-phenyl-4-hydroxyphthalazin-1-one","2,3-dihydro-2-phenyl-1,4-phthalazinedione","","- C14 H10 N2 O2 -","- C14 H10 N2 O2 -","- C112 H80 N16 O16 -","8","2","MU1320","Becker, Dan; Botoshansky, Mark; Gasper, Noga; Herbstein, Frank H.; Karni, Miriam","2-Phenyl-4-hydroxyphthalazin-1-one: A Benzoannelated Derivative of Maleic Hydrazide","Acta Crystallographica Section B","1998","54","5","671","676","10.1107/S0108768197015760","","","0.71069","MoKα","","0.0802","0.05","","0.1324","0.1131","","","","1.009","1.072","1.072","","","","","has coordinates","201955","2020-10-21","18:00:00",""
"2003025","7.14","0.03","8.05","0.04","7.84","0.04","90","","118.1","0.4","90","","398","4","","","","","","","","","","","","4","C 1 2/c 1","-C 2yc","15","","","","- Fe H2 O5 Se -","- Fe O5 Se -","- Fe4 O20 Se4 -","4","0.5","NA0082","Aleksovska, S.; Petrusevski, V. M.; Soptrajanov, B.","Calculation of Structural Parameters in Isostructural Series: the Kieserite Group","Acta Crystallographica Section B","1998","54","5","564","567","10.1107/S0108768198000974","","","","","","","","","","","","","","","","","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2003026","16.3224","0.0015","11.243","0.002","9.919","0.001","90","","115.972","0.011","90","","1636.4","0.4","150","","150","","","","","","","","","3","C 1 c 1","C -2yc","9","","Potassium disilicate","","- K2 O5 Si2 -","- K2 O5 Si2 -","- K24 O60 Si24 -","12","3","NA0083","de Jong, B. H. W. S.; Supèr, H. T. J.; Spek, A. L.; Veldman, N.; Nachtegaal, G.; Fischer, J. C.","Mixed Alkali Systems: Structure and ^29^Si MASNMR of Li~2~Si~2~O~5~ and K~2~Si~2~O~5~","Acta Crystallographica Section B","1998","54","5","568","577","10.1107/S0108768198001062","","","0.71073","MoKα","","0.038","0.038","","0.079","","0.079","","","","","","","","","","has coordinates","176759","2020-10-21","18:00:00",""
"2003027","5.807","0.002","14.582","0.007","4.773","0.003","90","","90","","90","","404.2","0.3","293","","293","","","","","","","","","3","C c c 2","C 2 -2c","37","","Lithium Disilicate","","- Li2 O5 Si2 -","- Li2 O5 Si2 -","- Li8 O20 Si8 -","4","0.5","NA0083","de Jong, B. H. W. S.; Supèr, H. T. J.; Spek, A. L.; Veldman, N.; Nachtegaal, G.; Fischer, J. C.","Mixed Alkali Systems: Structure and ^29^Si MASNMR of Li~2~Si~2~O~5~ and K~2~Si~2~O~5~","Acta Crystallographica Section B","1998","54","5","568","577","10.1107/S0108768198001062","","","0.71073","MoKα","","0.0464","0.045","","","","0.1138","","","","","","1.133","","","","has coordinates","176432","2020-10-21","18:00:00",""
"2003028","16.481","0.002","16.481","0.002","7.131","0.004","90","","90","","90","","1936.9","1.1","293","2","293","2","","","","","","","","3","I -4","I -4","82","","Tetrakis(p-ter-butylbenzyl)Zirconium","","- C44 H60 Zr -","- C44 H60 Zr -","- C88 H120 Zr2 -","2","0.25","NA0084","Tedesco, C.; Immirzi, A.; Proto, A.","Structures of Homoleptic Benzyl Derviatives of Zirconium","Acta Crystallographica Section B","1998","54","4","431","437","10.1107/S0108768197017771","","","0.71069","MoKα","","0.0561","0.033","","0.0919","0.0822","","","","1.017","1.053","1.053","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2003029","16.387","0.001","20.022","0.001","13.758","0.006","90","","90","","90","","4514","2","293","2","293","2","","","","","","","","3","P b c a","-P 2ac 2ab","61","Tetrakis(benzyl)Zirconium","","","- C28 H28 Zr -","- C28 H28 Zr -","- C224 H224 Zr8 -","8","1","NA0084","Tedesco, C.; Immirzi, A.; Proto, A.","Structures of Homoleptic Benzyl Derviatives of Zirconium","Acta Crystallographica Section B","1998","54","4","431","437","10.1107/S0108768197017771","","","0.71069","MoKα","","0.1634","0.0362","","0.2267","0.0969","","","","1.001","1.084","1.084","","","","","has coordinates","201955","2020-10-21","18:00:00",""
"2003030","4.0246","0.0005","15.5147","0.0005","9.1453","0.0009","90","","101.23","0.01","90","","560.1","0.09","295","3","295","3","","","","","","","","3","P 1 21/c 1","-P 2ybc","14","","5,10-dimethyl-4,9-diazapyrene","","- C16 H12 N2 -","- C16 H12 N2 -","- C32 H24 N4 -","2","0.5","NA0085","Kojić-Prodić, Biserka; Kiralj, Rudolf; Žinić, Mladen; Piantanida, Ivo","Crystal and molecular structures of diazapyrenes and a study of π···π interactions","Acta Crystallographica Section B","1999","55","1","55","69","10.1107/S0108768198006557","","","1.54184","CuKα","","0.2272","0.0425","","0.4272","0.1281","","","","0.629","0.66","0.66","","","","","has coordinates","176759","2020-10-21","18:00:00",""
"2003031","12.4968","0.0003","11.4751","0.0004","3.9615","0.0003","90","","96.8","0.01","90","","564.09","0.05","295","2","295","3","","","","","","","","3","C 1 2/m 1","-C 2y","12","","2,7-dimethyl-4,9-diazapyrene","","- C16 H12 N2 -","- C13 H11 N2 -","- C26 H22 N4 -","2","0.25","NA0085","Kojić-Prodić, Biserka; Kiralj, Rudolf; Žinić, Mladen; Piantanida, Ivo","Crystal and molecular structures of diazapyrenes and a study of π···π interactions","Acta Crystallographica Section B","1999","55","1","55","69","10.1107/S0108768198006557","","","1.54184","CuKα","","0.061","0.0405","","0.138","0.1237","","","","0.896","1.055","1.055","","","","","has coordinates,has disorder","176759","2020-10-21","18:00:00",""
"2003032","8.23","0.005","35.82","0.01","8.042","0.002","90","","103.11","0.03","90","","2309","1.7","293","","293","","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","(Z)-3-[3-(3,5-dichloro-2,4,6-trimethylphenyl)isoxazol-4-yl]but-2-enal (ethoxycarbonyl)hydrazone - ethyl acetate solvate","","- C20.36 H23.72 Cl2 N3 O3.68 -","- C20 H26 Cl2 N3 O3 -","- C80 H104 Cl8 N12 O12 -","4","1","NA0086","Pani, M.; Carnasciali, M. M.; Mugnoli, A.; Beltrame, P.; Cadoni, E.; Gelli, G.","Energetic Study of the Disordered Solvent in the Crystal Structure of an Isoxazole Derivative","Acta Crystallographica Section B","1998","54","6","872","876","10.1107/S0108768198003577","","","0.7107","MoKα","","","0.072","","","","0.228","","","","","","0.96","","","","has coordinates,has Fobs","176759","2020-10-21","18:00:00",""
"2003033","5.4514","0.0008","11.945","0.001","40.482","0.003","84.662","0.007","86.97","0.01","79.77","0.01","2581.1","0.5","243","","243","","","","","","","","","3","P -1","-P 1","2","tripalmitin","1,2,3-trihexadecanoyl-glycerol","","- C51 H98 O6 -","- C51 H98 O6 -","- C102 H196 O12 -","2","1","NA0087","A.J. van Langevelde","Structure of mono-acid even-numbered β-triacylglycerols","Acta Crystallographica Section B","1999","55","1","114","122","10.1107/S0108768198009392","","","1.5418","CuKα","","0.153","0.078","","0.1","0.071","","","","0.695","0.803","0.803","","","","","has coordinates","176759","2020-10-21","18:00:00",""
"2003035","7.456","0.001","8.813","0.002","4.6806","0.0005","91.74","0.01","92.85","0.01","101.11","0.01","301.17","0.09","80","","","","","","","","","","","4","P -1","-P 1","2","","Ammonium Hydrogen Succinate","","- C4 H9 N O4 -","- C4 H9 N O4 -","- C8 H18 N2 O8 -","2","1","OA0011","Kashino, Setsuo; Taka, Jun-ichiro; Yoshida, Tadanori; Kubozono, Yoshihiro; Ishida, Hiroyuki; Maeda, Hironobu","Structure of Ammonium Hydrogen Succinate at 80 and 20 K","Acta Crystallographica Section B","1998","54","6","889","894","10.1107/S0108768198005448","","","0.71073","MoKα","","","0.035","","","","0.033","","","","","","1.77","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2003036","7.46","0.001","8.805","0.002","4.6768","0.0005","91.84","0.01","92.73","0.01","101.2","0.01","300.74","0.09","20","","","","","","","","","","","4","P -1","-P 1","2","","Ammonium Hydrogen Succinate","","- C4 H9 N O4 -","- C4 H9 N O4 -","- C8 H18 N2 O8 -","2","1","OA0011","Kashino, Setsuo; Taka, Jun-ichiro; Yoshida, Tadanori; Kubozono, Yoshihiro; Ishida, Hiroyuki; Maeda, Hironobu","Structure of Ammonium Hydrogen Succinate at 80 and 20 K","Acta Crystallographica Section B","1998","54","6","889","894","10.1107/S0108768198005448","","","0.71073","MoKα","","","0.034","","","","0.034","","","","","","1.79","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2003037","13.293","0.002","16.657","0.002","8.944","0.002","90","","93.09","0.01","90","","1977.5","0.6","297","","","","","","","","","","","3","P 1 21/n 1","-P 2yn","14","","2,4,6-triisopropylbenzophenone","","- C22 H28 O -","- C22 H28 O -","- C88 H112 O4 -","4","1","OA0012","Fukushima, S.; Ito, Y.; Hosomi, H.; Ohba, S.","Structures and Photoreactivities of 2,4,6-Triisopropylbenzophenones","Acta Crystallographica Section B","1998","54","6","895","906","10.1107/S0108768198005515","","","0.71073","MoKα","","","0.072","","","0.069","","","","","1.21","1.21","","","","","has coordinates,has Fobs","201955","2020-10-21","18:00:00",""
"2003038","10.765","0.003","17.292","0.004","11.228","0.004","90","","91.61","0.03","90","","2089.2","1.1","293","","","","","","","","","","","3","P 1 21/n 1","-P 2yn","14","","3'-methoxy-2,4,6-triisopropylbenzophenone","","- C23 H30 O2 -","- C23 H30 O2 -","- C92 H120 O8 -","4","1","OA0012","Fukushima, S.; Ito, Y.; Hosomi, H.; Ohba, S.","Structures and Photoreactivities of 2,4,6-Triisopropylbenzophenones","Acta Crystallographica Section B","1998","54","6","895","906","10.1107/S0108768198005515","","","0.71073","MoKα","","","0.066","","","0.063","","","","","1.18","1.18","","","","","has coordinates,has Fobs","201955","2020-10-21","18:00:00",""
"2003039","10.915","0.002","17.606","0.002","11.629","0.001","90","","108.49","0.01","90","","2119.4","0.5","293","","","","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","3'-chloroformyl-2,4,6-triisopropylbenzophenone","","- C23 H27 Cl O2 -","- C23 H27 Cl O2 -","- C92 H108 Cl4 O8 -","4","1","OA0012","Fukushima, S.; Ito, Y.; Hosomi, H.; Ohba, S.","Structures and Photoreactivities of 2,4,6-Triisopropylbenzophenones","Acta Crystallographica Section B","1998","54","6","895","906","10.1107/S0108768198005515","","","0.71073","MoKα","","","0.074","","","0.073","","","","","1.32","1.32","","","","","has coordinates,has Fobs","201955","2020-10-21","18:00:00",""
"2003040","11.274","0.001","13.348","0.002","14.786","0.001","90","","95.67","0.01","90","","2214.2","0.4","293","","","","","","","","","","","3","P 1 21/n 1","-P 2yn","14","","3'-methoxycarbonyl-2,4,6-triisopropylbenzophenone","","- C24 H30 O3 -","- C24 H30 O3 -","- C96 H120 O12 -","4","1","OA0012","Fukushima, S.; Ito, Y.; Hosomi, H.; Ohba, S.","Structures and Photoreactivities of 2,4,6-Triisopropylbenzophenones","Acta Crystallographica Section B","1998","54","6","895","906","10.1107/S0108768198005515","","","0.71073","MoKα","","","0.077","","","0.071","","","","","1.27","1.27","","","","","has coordinates,has Fobs","201955","2020-10-21","18:00:00",""
"2003041","10.789","0.002","14.804","0.002","13.528","0.002","90","","104.62","0.01","90","","2090.7","0.6","293","","","","","","","","","","","3","P 1 21/n 1","-P 2yn","14","","4'-methyl-2,4,6-triisopropylbenzophenone","","- C23 H30 O -","- C23 H30 O -","- C92 H120 O4 -","4","1","OA0012","Fukushima, S.; Ito, Y.; Hosomi, H.; Ohba, S.","Structures and Photoreactivities of 2,4,6-Triisopropylbenzophenones","Acta Crystallographica Section B","1998","54","6","895","906","10.1107/S0108768198005515","","","0.71073","MoKα","","","0.074","","","0.07","","","","","1.23","1.23","","","","","has coordinates,has Fobs","201955","2020-10-21","18:00:00",""
"2003042","10.033","0.002","22.856","0.002","11.227","0.001","90","","113.73","0.01","90","","2356.8","0.6","293","","","","","","","","","","","3","P 1 21/n 1","-P 2yn","14","","4'-tert-butyl-2,4,6-triisopropylbenzophenone","","- C26 H36 O -","- C26 H36 O -","- C104 H144 O4 -","4","1","OA0012","Fukushima, S.; Ito, Y.; Hosomi, H.; Ohba, S.","Structures and Photoreactivities of 2,4,6-Triisopropylbenzophenones","Acta Crystallographica Section B","1998","54","6","895","906","10.1107/S0108768198005515","","","0.71073","MoKα","","","0.081","","","0.075","","","","","1.33","1.33","","","","","has coordinates,has Fobs","201955","2020-10-21","18:00:00",""
"2003043","9.312","0.002","12.005","0.002","18.804","0.002","90","","90","0.01","90","","2102.1","0.6","297","","","","","","","","","","","3","P 1 21/c 1","-P 2ybc","14","","4'-methoxy-2,4,6-triisopropylbenzophenone","","- C23 H30 O2 -","- C23 H30 O2 -","- C92 H120 O8 -","4","1","OA0012","Fukushima, S.; Ito, Y.; Hosomi, H.; Ohba, S.","Structures and Photoreactivities of 2,4,6-Triisopropylbenzophenones","Acta Crystallographica Section B","1998","54","6","895","906","10.1107/S0108768198005515","","","0.71073","MoKα","","","0.072","","","0.066","","","","","1.21","1.21","","","","","has coordinates,has Fobs","201955","2020-10-21","18:00:00",""
"2003044","11.71","0.001","15.01","0.002","6.224","0.001","95.55","0.01","97.05","0.01","77.79","0.01","1058.3","0.2","293","","","","","","","","","","","3","P -1","-P 1","2","","4'-carboxyl-2,4,6-triisopropylbenzophenone","","- C23 H28 O3 -","- C23 H28 O3 -","- C46 H56 O6 -","2","1","OA0012","Fukushima, S.; Ito, Y.; Hosomi, H.; Ohba, S.","Structures and Photoreactivities of 2,4,6-Triisopropylbenzophenones","Acta Crystallographica Section B","1998","54","6","895","906","10.1107/S0108768198005515","","","0.71073","MoKα","","","0.068","","","0.064","","","","","1.08","1.08","","","","","has coordinates","201955","2020-10-21","18:00:00",""
"2003045","17.466","0.002","20.537","0.002","11.749","0.002","90","","90","","90","","4214.4","1","293","","","","","","","","","","","4","P c a b","-P 2bc 2ac","61","","4'-chloroformyl-2,4,6-triisopropylbenzophenone","","- C23 H27 Cl O2 -","- C23 H27 Cl0.735 O2.562 -","- C184 H216 Cl5.88 O20.496 -","8","1","OA0012","Fukushima, S.; Ito, Y.; Hosomi, H.; Ohba, S.","Structures and Photoreactivities of 2,4,6-Triisopropylbenzophenones","Acta Crystallographica Section B","1998","54","6","895","906","10.1107/S0108768198005515","","","0.71073","MoKα","","","0.076","","","0.069","","","","","1.4","1.4","","","","","has coordinates,has Fobs","176432","2020-10-21","18:00:00",""
"2003046","8.679","0.001","20.893","0.003","6.16","0.001","93.96","0.02","103.14","0.02","78.22","0.01","1064.5","0.3","293","","","","","","","","","","","3","P -1","-P 1","2","","4'-methoxycarbonyl-2,4,6-triisopropylbenzophenone","","- C24 H30 O3 -","- C24 H30 O3 -","- C48 H60 O6 -","2","1","OA0012","Fukushima, S.; Ito, Y.; Hosomi, H.; Ohba, S.","Structures and Photoreactivities of 2,4,6-Triisopropylbenzophenones","Acta Crystallographica Section B","1998","54","6","895","906","10.1107/S0108768198005515","","","0.71073","MoKα","","","0.052","","","0.056","","","","","1.05","1.05","","","","","has coordinates","201955","2020-10-21","18:00:00",""
"2003047","10.83","0.002","12.717","0.002","9.379","0.001","104.53","0.01","99.15","0.01","105.14","0.01","1171.6","0.3","293","","","","","","","","","","","3","P -1","-P 1","2","","4'-ethoxycarbonyl-2,4,6-triisopropylbenzophenone","","- C25 H32 O3 -","- C25 H32 O3 -","- C50 H64 O6 -","2","1","OA0012","Fukushima, S.; Ito, Y.; Hosomi, H.; Ohba, S.","Structures and Photoreactivities of 2,4,6-Triisopropylbenzophenones","Acta Crystallographica Section B","1998","54","6","895","906","10.1107/S0108768198005515","","","0.71073","MoKα","","","0.068","","","0.072","","","","","1.16","1.16","","","","","has coordinates","201955","2020-10-21","18:00:00",""
"2003048","10.798","0.003","30.042","0.003","9.407","0.003","90","","90","","90","","3051.6","1.3","293","","","","","","","","","","","4","P 21 21 21","P 2ac 2ab","19","","2,4,6-Triisopropyl-4'-(S)-phenylalaninocarbonylbenzophenone Methyl Ester","","- C33 H39 N O4 -","- C33 H39 N O4 -","- C132 H156 N4 O16 -","4","1","OA0013","Hosomi, H.; Ito, Y.; Ohba, S.","Crystal-to-Crystal Diastereoselective Transformation of 2,4,6-Triisopropyl-4'-(<i>S</i>)-phenylalaninocarbonylbenzophenone Methyl Ester","Acta Crystallographica Section B","1998","54","6","907","911","10.1107/S0108768198005503","","","0.71073","MoKα","","","0.08","","","0.07","","","","","1.34","1.34","","","","","has coordinates,has Fobs","201955","2020-10-21","18:00:00",""
"2003049","11.525","0.009","28.238","0.011","9.317","0.008","90","","90","","90","","3032","4","298","","","","","","","","","","","4","P 21 21 21","P 2ac 2ab","19","","2,4-diisopropyl-1-{4'-(S)-phenylalaninocarbonylphenyl}-2,2-dimethyl- 1,2-dihydrobenzocyclobuten-1-ol Methyl Ester","","- C33 H39 N O4 -","- C33 H39 N O4 -","- C132 H156 N4 O16 -","4","1","OA0013","Hosomi, H.; Ito, Y.; Ohba, S.","Crystal-to-Crystal Diastereoselective Transformation of 2,4,6-Triisopropyl-4'-(<i>S</i>)-phenylalaninocarbonylbenzophenone Methyl Ester","Acta Crystallographica Section B","1998","54","6","907","911","10.1107/S0108768198005503","","","0.71073","MoKα","","","0.077","","","0.066","","","","","1.31","1.31","","","","","has coordinates,has Fobs","201955","2020-10-21","18:00:00",""
"2003050","11.691","0.002","17.51","0.003","10.683","0.002","90","","90","","90","","2186.9","0.7","293","","","","","","","","","","","3","P 21 n b","P -2bc 2a","33","","2,4-diisopropyl-1-(3'-methoxycarbonylphenyl)-2,2-dimethyl- 1,2-dihydrobenzocyclobuten-1-ol","","- C24 H30 O3 -","- C24 H30 O3 -","- C96 H120 O12 -","4","1","OA0013","Hosomi, H.; Ito, Y.; Ohba, S.","Crystal-to-Crystal Diastereoselective Transformation of 2,4,6-Triisopropyl-4'-(<i>S</i>)-phenylalaninocarbonylbenzophenone Methyl Ester","Acta Crystallographica Section B","1998","54","6","907","911","10.1107/S0108768198005503","","","0.71073","MoKα","","","0.049","","","0.047","","","","","1.16","1.16","","","","","has coordinates,has Fobs","176432","2020-10-21","18:00:00",""
"2003051","3.877","0.004","15.6","0.01","9.375","0.006","90","","98.45","0.07","90","","560.9","0.8","150","","150","","","","","","","","","4","P 1 21/c 1","","","nicotinamide","","","- C6 H6 N2 O -","- C3 H3 N O0.5 -","- C12 H12 N4 O2 -","4","1","OA0014","Yoshihisa Miwa; Takashi Mizuno; Kazunori Tsuchida; Tooru Taga; Yutaka Iwata","Experimental charge density and electrostatic potential in nicotinamide","Acta Crystallographica Section B","1999","55","1","78","84","10.1107/S0108768198007848","","","0.71073","MoKα","","","0.054","","","0.056","","","","","0.29","0.29","","","","","has coordinates,has Fobs","176435","2020-10-21","18:00:00",""
"2003052","3.975","0.005","15.632","0.008","9.422","0.004","90","","99.03","0.07","90","","578.2","","295","","295","","","","","","","","","4","P 1 21/c 1","","","nicotinamide","","","- C6 H6 N2 O -","- C3 H3 N O0.5 -","- C12 H12 N4 O2 -","4","1","","Yoshihisa Miwa; Takashi Mizuno; Kazunori Tsuchida; Tooru Taga; Yutaka Iwata","Experimental Charge Density and Electrostatic Potential in Nicotinamide","Acta Crystallographica, Section B","1999","55","","78","84","","","","0.71073","MoKα","","","0.057","","","0.066","","","","","0.4","0.4","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2003053","3.975","0.005","15.632","0.008","9.422","0.004","90","","99.03","0.07","90","","578.2","","295","","295","","","","","","","","","4","P 1 21/c 1","","","nicotinamide","","","- C6 H6 N2 O -","- C3 H3 N O0.5 -","- C12 H12 N4 O2 -","4","1","","Yoshihisa Miwa; Takashi Mizuno; Kazunori Tsuchida; Tooru Taga; Yutaka Iwata","Experimental Charge Density and Electrostatic Potential in Nicotinamide","Acta Crystallographica, Section B","1999","55","","78","84","","","neutron","1.005","neutron","","","0.06","","","0.068","","","","","","","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2003054","10.125","0.003","11.133","0.002","15.014","0.002","73.78","0.01","71.68","0.01","68.87","0.02","1472","0.6","293","2","293","2","","","","","","","","6","P -1","-P 1","2","","","","- C18 H40 Co K N12 O4 -","- C18 H40 Co K N12 O4 -","- C36 H80 Co2 K2 N24 O8 -","2","1","OA0016","Steve C.F. Au-Yeung","Crystal structures of [18]aneN~6~H~2~K[Co(CN)~6~].4H~2~O, [16]aneN~4~H~2~K[Co(CN)~6~] and [12]aneN~4~H~3~[Co(CN)~6~].2H~2~O. Insight into the electrostatic and hydrogen-bonding interaction in self-assembling supercomplexes","Acta Crystallographica Section B","1999","55","3","389","395","10.1107/S0108768198014281","","","0.71073","MoKα","","0.0964","0.0592","","0.0745","0.0667","","","","","1.38","1.38","","","","","has coordinates","176759","2020-10-21","18:00:00",""
"2003055","10.675","0.002","10.516","0.002","21.051","0.004","90","","91.89","0.03","90","","2361.9","0.8","293","2","293","2","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","","","- C18 H30 Co K N10 -","- C18 H30 Co K N10 -","- C72 H120 Co4 K4 N40 -","4","1","OA0016","Steve C.F. Au-Yeung","Crystal structures of [18]aneN~6~H~2~K[Co(CN)~6~].4H~2~O, [16]aneN~4~H~2~K[Co(CN)~6~] and [12]aneN~4~H~3~[Co(CN)~6~].2H~2~O. Insight into the electrostatic and hydrogen-bonding interaction in self-assembling supercomplexes","Acta Crystallographica Section B","1999","55","3","389","395","10.1107/S0108768198014281","","","0.71073","MoKα","","0.107","0.0489","","0.0625","0.0582","","","","","1.62","1.62","","","","","has coordinates","176759","2020-10-21","18:00:00",""
"2003056","7.635","0.002","8.202","0.005","9.442","0.003","109.08","0.01","103.46","0.01","107.03","0.01","497.7","0.4","293","2","293","2","","","","","","","","5","P 1","P 1","1","","","","- C14 H27 Co N10 O2 -","- C14 H22 Co N10 O2 -","- C14 H22 Co N10 O2 -","1","1","OA0016","Steve C.F. Au-Yeung","Crystal structures of [18]aneN~6~H~2~K[Co(CN)~6~].4H~2~O, [16]aneN~4~H~2~K[Co(CN)~6~] and [12]aneN~4~H~3~[Co(CN)~6~].2H~2~O. Insight into the electrostatic and hydrogen-bonding interaction in self-assembling supercomplexes","Acta Crystallographica Section B","1999","55","3","389","395","10.1107/S0108768198014281","","","0.71073","MoKα","","0.0802","0.0614","","0.082","0.0741","","","","","1.37","1.37","","","","","has coordinates","176759","2020-10-21","18:00:00",""
"2003057","8.507","0.003","10.613","0.004","12.457","0.003","80.05","0.03","71.38","0.02","76.69","0.03","1031.2","0.6","295","","295","","","","","","","","","4","P -1","-P 1","2","","","","- C24 H21 O6 P -","- C26 H24 O6 P -","- C52 H48 O12 P2 -","2","1","OA0018","Cho, Ching-Sheng; Dr Liau, Wen-Bin; Dr Chen, Leo-Wang","Single-crystal structure analysis of a novel aryl phosphinate diglycidyl ether","Acta Crystallographica Section B","1999","55","4","525","529","10.1107/S010876819900018X","","","0.71073","MolybdenumKα","","0.063","0.063","","0.057","0.057","","","","","1.48","1.48","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2003058","20.0097","0.0013","15.249","0.002","10.4168","0.0018","90","","90","","90","","3178.5","0.7","296","2","296","","","","","","","","","5","P b c a","-P 2ac 2ab","61","F-TEMPO","4-(4-fluorophenyl)methyleneamino-2,2,6,6-tetramethylpiperidin-1-oxyl","","- C16 H22 F N2 O -","- C16 H22 F N2 O -","- C128 H176 F8 N16 O8 -","8","1","OA0019","Iwasaki, Fujiko; Yoshikawa, Joseph H.; Yamamoto, Hajime; Kan-nari, Eiji; Takada, Kiwamu; Yasui, Masanori; Ishida, Takayuki; Nogami, Takashi","TEMPO radicals showing magnetic interactions. I. 4-(4-Halobenzylideneamino)TEMPO and related compounds","Acta Crystallographica, Section B: Structural Science","1999","55","2","231","245","10.1107/S0108768198012786","","","0.71073","MoKα","","0.103","0.0425","","","","0.1397","","","","","","0.989","","","","has coordinates,has Fobs","208977","2020-10-21","18:00:00",""
"2003059","10.98","0.004","38.914","0.004","8.358","0.004","90","","103.88","0.03","90","","3467","2","295","","295","","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","I-TEMPO(b)","4-(4-iodophenyl)methyleneamino-2,2,6,6-tetramethylpiperidin-1-oxyl","","- C16 H22 I N2 O -","- C16 H22 I N2 O -","- C128 H176 I8 N16 O8 -","8","2","OA0019","Iwasaki, Fujiko; Yoshikawa, Joseph H.; Yamamoto, Hajime; Kan-nari, Eiji; Takada, Kiwamu; Yasui, Masanori; Ishida, Takayuki; Nogami, Takashi","TEMPO radicals showing magnetic interactions. I. 4-(4-Halobenzylideneamino)TEMPO and related compounds","Acta Crystallographica, Section B: Structural Science","1999","55","2","231","245","10.1107/S0108768198012786","","","0.71073","MoKα","","0.0766","0.037","","","","0.107","","","","","","1.029","","","","has coordinates,has Fobs","208977","2020-10-21","18:00:00",""
"2003060","7.977","0.006","20.158","0.007","11.383","0.009","90","","125.95","0.06","90","","1482","2","295","","295","","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","4-Py-TEMPO","4-(4-pyridyl)methyleneamino-2,2,6,6-tetramethylpiperidin-1-oxyl","","- C15 H22 N3 O -","- C15 H22 N3 O -","- C60 H88 N12 O4 -","4","1","OA0019","Iwasaki, Fujiko; Yoshikawa, Joseph H.; Yamamoto, Hajime; Kan-nari, Eiji; Takada, Kiwamu; Yasui, Masanori; Ishida, Takayuki; Nogami, Takashi","TEMPO radicals showing magnetic interactions. I. 4-(4-Halobenzylideneamino)TEMPO and related compounds","Acta Crystallographica, Section B: Structural Science","1999","55","2","231","245","10.1107/S0108768198012786","","","0.71073","MoKα","","0.0621","0.0407","","","","0.1204","","","","","","1.001","","","","has coordinates,has Fobs","208977","2020-10-21","18:00:00",""
"2003061","14.035","0.003","22.964","0.003","10.71","0.002","90","","90","","90","","3451.8","1.1","295","","295","","","","","","","","","5","P b c a","-P 2ac 2ab","61","3,5-diCl-TEMPO","4-(3,5-dichlorophenyl)methyleneamino-2,2,6,6-tetramethylpiperidin-1-oxyl","","- C16 H21 Cl2 N2 O -","- C16 H21 Cl2 N2 O -","- C128 H168 Cl16 N16 O8 -","8","1","OA0019","Iwasaki, Fujiko; Yoshikawa, Joseph H.; Yamamoto, Hajime; Kan-nari, Eiji; Takada, Kiwamu; Yasui, Masanori; Ishida, Takayuki; Nogami, Takashi","TEMPO radicals showing magnetic interactions. I. 4-(4-Halobenzylideneamino)TEMPO and related compounds","Acta Crystallographica, Section B: Structural Science","1999","55","2","231","245","10.1107/S0108768198012786","","","0.71073","MoKα","","0.1287","0.0491","","","","0.1233","","","","","","0.996","","","","has coordinates,has Fobs","208977","2020-10-21","18:00:00",""
"2003062","5.8845","0.0019","24.417","0.002","11.397","0.002","90","","104.09","0.02","90","","1588.3","0.6","293","","293","","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","Cl-TEMPO","4-(4-chlorophenyl)methyleneamino-2,2,6,6-tetramethylpiperidin-1-oxyl","","- C16 H22 Cl N2 O -","- C16 H22 Cl N2 O -","- C64 H88 Cl4 N8 O4 -","4","1","OA0019","Iwasaki, Fujiko; Yoshikawa, Joseph H.; Yamamoto, Hajime; Kan-nari, Eiji; Takada, Kiwamu; Yasui, Masanori; Ishida, Takayuki; Nogami, Takashi","TEMPO radicals showing magnetic interactions. I. 4-(4-Halobenzylideneamino)TEMPO and related compounds","Acta Crystallographica, Section B: Structural Science","1999","55","2","231","245","10.1107/S0108768198012786","","","0.71073","MoKα","","0.0798","0.0399","","","","0.1186","","","","","","0.993","","","","has coordinates,has Fobs","208977","2020-10-21","18:00:00",""
"2003063","7.541","0.001","20.848","0.003","10.591","0.001","90","","91.56","0.01","90","","1664.4","0.4","295","","295","","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","Br-TEMPO","4-(4-bromophenyl)methyleneamino-2,2,6,6-tetramethylpiperidin-1-oxyl","","- C16 H22 Br N2 O -","- C16 H22 Br N2 O -","- C64 H88 Br4 N8 O4 -","4","1","OA0019","Iwasaki, Fujiko; Yoshikawa, Joseph H.; Yamamoto, Hajime; Kan-nari, Eiji; Takada, Kiwamu; Yasui, Masanori; Ishida, Takayuki; Nogami, Takashi","TEMPO radicals showing magnetic interactions. I. 4-(4-Halobenzylideneamino)TEMPO and related compounds","Acta Crystallographica, Section B: Structural Science","1999","55","2","231","245","10.1107/S0108768198012786","","","0.71073","MoKα","","0.1421","0.0462","","","","0.0982","","","","","","0.97","","","","has coordinates,has Fobs","208977","2020-10-21","18:00:00",""
"2003064","5.889","0.004","25.851","0.003","11.322","0.003","90","","105.27","0.03","90","","1662.8","1.3","293","","293","","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","I-TEMPO(a)","4-(4-iodophenyl)methyleneamino-2,2,6,6-tetramethylpiperidin-1-oxyl","","- C16 H22 I N2 O -","- C16 H22 I N2 O -","- C64 H88 I4 N8 O4 -","4","1","OA0019","Iwasaki, Fujiko; Yoshikawa, Joseph H.; Yamamoto, Hajime; Kan-nari, Eiji; Takada, Kiwamu; Yasui, Masanori; Ishida, Takayuki; Nogami, Takashi","TEMPO radicals showing magnetic interactions. I. 4-(4-Halobenzylideneamino)TEMPO and related compounds","Acta Crystallographica, Section B: Structural Science","1999","55","2","231","245","10.1107/S0108768198012786","","","0.71073","MoKα","","0.071","0.0329","","","","0.0945","","","","","","0.992","","","","has coordinates,has Fobs","208977","2020-10-21","18:00:00",""
"2003065","5.955","0.001","28.488","0.005","11.796","0.002","90","","106.72","0.02","90","","1916.5","0.6","296","","296","","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","biPh-TEMPO","4-(biphenyl-4-yl)methyleneamino-2,2,6,6-tetramethylpiperidin-1-oxyl","","- C22 H27 N2 O -","- C22 H27 N2 O -","- C88 H108 N8 O4 -","4","1","OA0019","Iwasaki, Fujiko; Yoshikawa, Joseph H.; Yamamoto, Hajime; Kan-nari, Eiji; Takada, Kiwamu; Yasui, Masanori; Ishida, Takayuki; Nogami, Takashi","TEMPO radicals showing magnetic interactions. I. 4-(4-Halobenzylideneamino)TEMPO and related compounds","Acta Crystallographica, Section B: Structural Science","1999","55","2","231","245","10.1107/S0108768198012786","","","0.71073","MoKα","","0.1175","0.0624","","","","0.1817","","","","","","0.981","","","","has coordinates,has Fobs","208977","2020-10-21","18:00:00",""
"2003066","12.0062","0.0005","12.0062","0.0005","12.0062","0.0005","90","","90","","90","","1730.68","0.12","296","","","","","","","","","","","3","I a -3 d","-I 4bd 2c 3","230","","","","- Al5 O12 Y3 -","- Al5 O12 Y3 -","- Al40 O96 Y24 -","8","0.0833333","OH0057","Nakatsuka, A.; Yoshiasa, A.; Yamanaka, T.","Cation distribution and crystal chemistry of Y~3~Al~5{-~<i>x</i>}Ga~<i>x~</i>O~12~ (0 {łeq} <i>x</i> {łeq} 5) garnet solid solutions","Acta Crystallographica Section B","1999","55","3","266","272","10.1107/S0108768198012567","","","0.71069","MoKα","","","0.029","","","0.026","","","","","","","","","","","has coordinates","176432","2020-10-21","18:00:00",""
"2003067","12.0432","0.0007","12.0432","0.0007","12.0432","0.0007","90","","90","","90","","1746.73","0.18","296","","","","","","","","","","","4","I a -3 d","-I 4bd 2c 3","230","","","","- Al4 Ga O12 Y3 -","- Al4.002 Ga0.998 O12 Y3 -","- Al32.016 Ga7.984 O96 Y24 -","8","0.0833333","OH0057","Nakatsuka, A.; Yoshiasa, A.; Yamanaka, T.","Cation distribution and crystal chemistry of Y~3~Al~5{-~<i>x</i>}Ga~<i>x~</i>O~12~ (0 {łeq} <i>x</i> {łeq} 5) garnet solid solutions","Acta Crystallographica Section B","1999","55","3","266","272","10.1107/S0108768198012567","","","0.71069","MoKα","","","0.022","","","0.016","","","","","","","","","","","has coordinates","176432","2020-10-21","18:00:00",""
"2003068","12.0926","0.0009","12.0926","0.0009","12.0926","0.0009","90","","90","","90","","1768.3","0.2","296","","","","","","","","","","","4","I a -3 d","-I 4bd 2c 3","230","","","","- Al3 Ga2 O12 Y3 -","- Al2.999 Ga2.001 O12 Y3 -","- Al23.992 Ga16.008 O96 Y24 -","8","0.0833333","OH0057","Nakatsuka, A.; Yoshiasa, A.; Yamanaka, T.","Cation distribution and crystal chemistry of Y~3~Al~5{-~<i>x</i>}Ga~<i>x~</i>O~12~ (0 {łeq} <i>x</i> {łeq} 5) garnet solid solutions","Acta Crystallographica Section B","1999","55","3","266","272","10.1107/S0108768198012567","","","0.71069","MoKα","","","0.018","","","0.017","","","","","","","","","","","has coordinates","176432","2020-10-21","18:00:00",""
"2003069","12.1552","0.0006","12.1552","0.0006","12.1552","0.0006","90","","90","","90","","1795.92","0.15","296","","","","","","","","","","","4","I a -3 d","-I 4bd 2c 3","230","","","","- Al2 Ga3 O12 Y3 -","- Al2.001 Ga2.999 O12 Y3 -","- Al16.008 Ga23.992 O96 Y24 -","8","0.0833333","OH0057","Nakatsuka, A.; Yoshiasa, A.; Yamanaka, T.","Cation distribution and crystal chemistry of Y~3~Al~5{-~<i>x</i>}Ga~<i>x~</i>O~12~ (0 {łeq} <i>x</i> {łeq} 5) garnet solid solutions","Acta Crystallographica Section B","1999","55","3","266","272","10.1107/S0108768198012567","","","0.71069","MoKα","","","0.018","","","0.013","","","","","","","","","","","has coordinates","176432","2020-10-21","18:00:00",""
"2003070","12.2123","0.0008","12.2123","0.0008","12.2123","0.0008","90","","90","","90","","1821.3","0.2","296","","","","","","","","","","","4","I a -3 d","-I 4bd 2c 3","230","","","","- Al Ga4 O12 Y3 -","- Al0.999 Ga4.001 O12 Y3 -","- Al7.992 Ga32.008 O96 Y24 -","8","0.0833333","OH0057","Nakatsuka, A.; Yoshiasa, A.; Yamanaka, T.","Cation distribution and crystal chemistry of Y~3~Al~5{-~<i>x</i>}Ga~<i>x~</i>O~12~ (0 {łeq} <i>x</i> {łeq} 5) garnet solid solutions","Acta Crystallographica Section B","1999","55","3","266","272","10.1107/S0108768198012567","","","0.71069","MoKα","","","0.014","","","0.009","","","","","","","","","","","has coordinates","176432","2020-10-21","18:00:00",""
"2003071","5.8884","0.0019","11.771","0.004","8.226","0.003","90","","90","","90","","570.2","0.3","300","","","","","","","","","","","3","P b a m","-P 2 2ab","","","","","- O3 Pb Zr -","- O3 Pb Zr -","- O24 Pb8 Zr8 -","8","1","OH0059","Yamasaki, K.; Soejima, Y.","Superstructure Determination of PbZrO~3~","Acta Crystallographica Section B","1998","54","5","524","530","10.1107/S0108768197018466","","","0.35","synchrotron","","","0.047","","","0.045","","","","","0.06","0.06","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2003072","13","0.004","29.1","0.004","11.6","0.004","90","","90","","90","","4388","2","293","2","293","2","","","","","","","","3","P 21 21 21","P 2ac 2ab","19","geraniin","","","- C41 H42 O34 -","- C41 H42 O34 -","- C164 H168 O136 -","4","1","OH0063","Luger, Peter; Weber, Manuela; Kashino,Setsuo; Amakura, Yoshiaki; Yoshida, Takashi; Okuda, Takuo; Beurskens, Gezina; Dauter, Zbigniew","Structure of the Tannin Geraniin Based on Conventional X-ray Data at 295 K and on Synchrotron Data at 293 and 120 K","Acta Crystallographica Section B","1998","54","5","687","694","10.1107/S0108768198000081","","","0.86","synchrotron","","0.0614","0.0557","","0.1599","0.1535","","","","1.046","1.074","1.074","","","","","has coordinates","288306","2023-12-14","12:32:33",""
"2003073","12.96","0.002","29.11","0.002","11.51","0.002","90","","90","","90","","4342.3","1.1","120","2","120","2","","","","","","","","3","P 21 21 21","P 2ac 2ab","19","geraniin","","","- C41 H42 O34 -","- C41 H42 O34 -","- C164 H168 O136 -","4","1","OH0063","Luger, Peter; Weber, Manuela; Kashino,Setsuo; Amakura, Yoshiaki; Yoshida, Takashi; Okuda, Takuo; Beurskens, Gezina; Dauter, Zbigniew","Structure of the Tannin Geraniin Based on Conventional X-ray Data at 295 K and on Synchrotron Data at 293 and 120 K","Acta Crystallographica Section B","1998","54","5","687","694","10.1107/S0108768198000081","","","0.928","synchrotron","","0.0439","0.0379","","0.143","0.0978","","","","1.071","1.032","1.032","","","","","has coordinates","288306","2023-12-14","12:32:43",""
"2003074","13.055","0.002","29.139","0.004","11.576","0.001","90","","90","","90","","4403.6","1","295","","","","","","","","","","","3","P 21 21 21","P 2ac 2ab","19","","","","- C41 H42 O34 -","- C41 H29 O34 -","- C164 H116 O136 -","4","1","OH0063","Luger, Peter; Weber, Manuela; Kashino,Setsuo; Amakura, Yoshiaki; Yoshida, Takashi; Okuda, Takuo; Beurskens, Gezina; Dauter, Zbigniew","Structure of the Tannin Geraniin Based on Conventional X-ray Data at 295 K and on Synchrotron Data at 293 and 120 K","Acta Crystallographica Section B","1998","54","5","687","694","10.1107/S0108768198000081","","","1.5418","CuKα","","","0.046","","","0.064","","","","","1.25","1.25","","","","","has coordinates","176759","2020-10-21","18:00:00",""
"2003075","12.94","0.003","18.06","0.002","22.544","0.011","90","","96.29","0.02","90","","5237","3","132","2","132","2","","","","","","","","6","C 1 2/c 1","-C 2yc","15","","Tetrakis(2,2'-bipyridine)bis(mu-oxo)dimanganese(3+) hexanitratocerate(3-) pentahydrate","","- C40 H42 Ce Mn2 N14 O25 -","- C40 H42 Ce Mn2 N14 O25 -","- C160 H168 Ce4 Mn8 N56 O100 -","4","0.5","OS0004","D. Ramalakshmi; M. V. Rajasekharan","Crystallographic disorder in mixed-valent dioxo-bridged Mn^III,IV^ complexes. [Mn~2~O~2~(bpy)~4~][Ce(NO~3~)~6~].5H~2~O","Acta Crystallographica Section B","1999","55","2","186","191","10.1107/S0108768198011586","","","0.71073","MoKα","","0.0539","0.0358","","0.0947","0.0783","","","","1.105","1.136","1.136","","","","","has coordinates","176759","2020-10-21","18:00:00",""
"2003076","34.005","0.003","7.6024","0.0004","6.6358","0.0005","90.086","0.006","109.127","0.006","90.043","0.006","1620.8","0.2","293","","293","","","","","","","","","3","C 1","C 1","1","","bismuth tantalum oxide","","- Bi7 O18 Ta3 -","- Bi7 O18 Ta3 -","- Bi28 O72 Ta12 -","4","","OS0006","Ling, C. D.; Schmid, S.; Withers, R. L.; Thompson, J. G.; Ishizawa, N.; Kishimoto, S","Solution and refinement of the crystal structure of Bi~7~Ta~3~O~18~","Acta Crystallographica Section B","1999","55","2","157","164","10.1107/S0108768198011148","","","0.958","synchrotron","","0.05","0.0386","","","0.0337","","","","","1.249","1.249","","","","","has coordinates","209123","2020-10-21","18:00:00",""
"2003077","34.0084","0.0009","7.6069","0.0002","6.63644","0.00017","90","","109.238","0.0011","90","","1620.97","0.07","293","","293","","","","","","","","","3","C 1 2/m 1","-C 2y","12","","bismuth tantalum oxide","","- Bi7 O18 Ta3 -","- Bi7 O18 Ta3 -","- Bi28 O72 Ta12 -","4","0.5","OS0006","Ling, C. D.; Schmid, S.; Withers, R. L.; Thompson, J. G.; Ishizawa, N.; Kishimoto, S","Solution and refinement of the crystal structure of Bi~7~Ta~3~O~18~","Acta Crystallographica Section B","1999","55","2","157","164","10.1107/S0108768198011148","","neutron","","neutron","","","","","","","","","","5.41","","","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2003078","12.934","0.003","14.748","0.003","15.858","0.003","90","","90","","90","","3024.9","1.1","293","2","293","2","","","","","","","","4","P b c a","-P 2ac 2ab","61","","4,8,12-trioxa-4,8,12,12c-tetrahydro-dibenzo[cd,mn]pyrenium iodide","","- C19 H9 I O3 -","- C19 H9 I O3 -","- C152 H72 I8 O24 -","8","1","OS0007","Krebs, Frederik C.; Laursen, Bo W.; Johannsen, Ib; Faldt, André; Bechgaard, Klaus; Jacobsen, Claus S.; Thorup, Niels; Boubekeur, Kamal","The geometry and structural properties of the 4,8,12-trioxa-4,8,12,12c-tetrahydrodibenzo[cd,mn]pyrene system in the cationic state. Structures of a planar organic cation with various monovalent and divalent anions","Acta Crystallographica, Section B: Structural Science","1999","55","3","410","423","10.1107/S0108768198016140","","","0.71073","MoKα","","0.0496","0.0438","","","","0.1104","","","","","","1.196","","","","has coordinates","208975","2020-10-21","18:00:00",""
"2003079","12.817","0.003","15.196","0.003","15.396","0.003","90","","90","","90","","2998.6","1.1","120","2","293","2","","","","","","","","5","P b c a","-P 2ac 2ab","61","","4,8,12-trioxa-4,8,12,12c-tetrahydro-dibenzo[cd,mn]pyrenium tetrafluoroborate","","- C19 H9 B F4 O3 -","- C19 H9 B F4 O3 -","- C152 H72 B8 F32 O24 -","8","1","OS0007","Krebs, Frederik C.; Laursen, Bo W.; Johannsen, Ib; Faldt, André; Bechgaard, Klaus; Jacobsen, Claus S.; Thorup, Niels; Boubekeur, Kamal","The geometry and structural properties of the 4,8,12-trioxa-4,8,12,12c-tetrahydrodibenzo[cd,mn]pyrene system in the cationic state. Structures of a planar organic cation with various monovalent and divalent anions","Acta Crystallographica, Section B: Structural Science","1999","55","3","410","423","10.1107/S0108768198016140","","","0.71073","MoKα","","0.059","0.0437","","","","0.1239","","","","","","1.031","","","","has coordinates","208975","2020-10-21","18:00:00",""
"2003080","13.55","0.003","15.807","0.003","32.201","0.006","90","","90","","90","","6897","2","293","2","293","2","","","","","","","","5","P b c a","-P 2ac 2ab","61","","4,8,12-trioxa-4,8,12,12c-tetrahydro-dibenzo[cd,mn]pyrenium hexafluoroarsenate","","- C19 H9 As F6 O3 -","- C19 H9 As F6 O3 -","- C304 H144 As16 F96 O48 -","16","2","OS0007","Krebs, Frederik C.; Laursen, Bo W.; Johannsen, Ib; Faldt, André; Bechgaard, Klaus; Jacobsen, Claus S.; Thorup, Niels; Boubekeur, Kamal","The geometry and structural properties of the 4,8,12-trioxa-4,8,12,12c-tetrahydrodibenzo[cd,mn]pyrene system in the cationic state. Structures of a planar organic cation with various monovalent and divalent anions","Acta Crystallographica, Section B: Structural Science","1999","55","3","410","423","10.1107/S0108768198016140","","","0.71073","MoKα","","0.0967","0.0572","","","","0.1779","","","","","","1.068","","","","has coordinates","208975","2020-10-21","18:00:00",""
"2003081","12.946","0.002","12.946","0.002","16.806","0.003","90","","90","","120","","2439.3","0.7","120","2","293","2","","","","","","","","5","R -3 c :H","-R 3 2""c","167","","4,8,12-trioxa-4,8,12,12c-tetrahydro-dibenzo[cd,mn]pyrenium hexafluorophosphate","","- C19 H9 F6 O3 P -","- C19 H9 F6 O3 P -","- C114 H54 F36 O18 P6 -","6","0.166667","OS0007","Krebs, Frederik C.; Laursen, Bo W.; Johannsen, Ib; Faldt, André; Bechgaard, Klaus; Jacobsen, Claus S.; Thorup, Niels; Boubekeur, Kamal","The geometry and structural properties of the 4,8,12-trioxa-4,8,12,12c-tetrahydrodibenzo[cd,mn]pyrene system in the cationic state. Structures of a planar organic cation with various monovalent and divalent anions","Acta Crystallographica, Section B: Structural Science","1999","55","3","410","423","10.1107/S0108768198016140","","","0.71073","MoKα","","0.0336","0.0261","","","","0.0819","","","","","","1.047","","","","has coordinates","208975","2020-10-21","18:00:00",""
"2003082","6.496","0.0013","7.653","0.0015","33.039","0.007","90","","91.95","0.03","90","","1641.5","0.6","120","2","293","2","","","","","","","","4","P 1 21/n 1","-P 2yn","14","","4,8,12-trioxa-4,8,12,12c-tetrahydro-dibenzo[cd,mn]pyrenium nitratehydrogennitrate","","- C19 H10 N2 O9 -","- C19 H10 N2 O9 -","- C76 H40 N8 O36 -","4","1","OS0007","Krebs, Frederik C.; Laursen, Bo W.; Johannsen, Ib; Faldt, André; Bechgaard, Klaus; Jacobsen, Claus S.; Thorup, Niels; Boubekeur, Kamal","The geometry and structural properties of the 4,8,12-trioxa-4,8,12,12c-tetrahydrodibenzo[cd,mn]pyrene system in the cationic state. Structures of a planar organic cation with various monovalent and divalent anions","Acta Crystallographica, Section B: Structural Science","1999","55","3","410","423","10.1107/S0108768198016140","","","0.71073","MoKα","","0.0852","0.0425","","","","0.1134","","","","","","1.002","","","","has coordinates","208975","2020-10-21","18:00:00",""
"2003083","15.771","0.003","15.473","0.003","15.332","0.003","90","","115.7","0.03","90","","3371.3","1.4","120","2","293","2","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","4,8,12-trioxa-4,8,12,12c-tetrahydro-dibenzo[cd,mn]pyrenium trifluoromethanesulphonate","","- C20 H9 F3 O6 S -","- C20 H9 F3 O6 S -","- C160 H72 F24 O48 S8 -","8","2","OS0007","Krebs, Frederik C.; Laursen, Bo W.; Johannsen, Ib; Faldt, André; Bechgaard, Klaus; Jacobsen, Claus S.; Thorup, Niels; Boubekeur, Kamal","The geometry and structural properties of the 4,8,12-trioxa-4,8,12,12c-tetrahydrodibenzo[cd,mn]pyrene system in the cationic state. Structures of a planar organic cation with various monovalent and divalent anions","Acta Crystallographica, Section B: Structural Science","1999","55","3","410","423","10.1107/S0108768198016140","","","0.71073","MoKα","","0.0394","0.0315","","","","0.0889","","","","","","1.022","","","","has coordinates","208975","2020-10-21","18:00:00",""
"2003084","18.205","0.004","13.54","0.003","18.679","0.004","90","","97.93","0.03","90","","4560.3","1.8","120","2","293","2","","","","","","","","5","C 1 2/c 1","-C 2yc","15","","Bis(4,8,12-trioxa-4,8,12,12c-tetrahydro-dibenzo[cd,mn]pyrenium) tetradecachlorohexamolybdate","","- C38 H18 Cl14 Mo6 O6 -","- C38 H18 Cl14 Mo6 O6 -","- C152 H72 Cl56 Mo24 O24 -","4","0.5","OS0007","Krebs, Frederik C.; Laursen, Bo W.; Johannsen, Ib; Faldt, André; Bechgaard, Klaus; Jacobsen, Claus S.; Thorup, Niels; Boubekeur, Kamal","The geometry and structural properties of the 4,8,12-trioxa-4,8,12,12c-tetrahydrodibenzo[cd,mn]pyrene system in the cationic state. Structures of a planar organic cation with various monovalent and divalent anions","Acta Crystallographica, Section B: Structural Science","1999","55","3","410","423","10.1107/S0108768198016140","","","0.71073","MoKα","","0.0288","0.0221","","","","0.0563","","","","","","1.094","","","","has coordinates","219800","2020-10-21","18:00:00",""
"2003085","8.63","0.0017","8.968","0.0018","9.876","0.002","97.91","0.03","102.37","0.03","108.61","0.03","689.8","0.3","120","2","293","2","","","","","","","","4","P -1","-P 1","2","","Bis(4,8,12-trioxa-4,8,12,12c-tetrahydro-dibenzo[cd,mn]pyrenium) dithionate","","- C38 H18 O12 S2 -","- C38 H18 O12 S2 -","- C38 H18 O12 S2 -","1","0.5","OS0007","Krebs, Frederik C.; Laursen, Bo W.; Johannsen, Ib; Faldt, André; Bechgaard, Klaus; Jacobsen, Claus S.; Thorup, Niels; Boubekeur, Kamal","The geometry and structural properties of the 4,8,12-trioxa-4,8,12,12c-tetrahydrodibenzo[cd,mn]pyrene system in the cationic state. Structures of a planar organic cation with various monovalent and divalent anions","Acta Crystallographica, Section B: Structural Science","1999","55","3","410","423","10.1107/S0108768198016140","","","0.71073","MoKα","","0.0375","0.0323","","","","0.0923","","","","","","1.024","","","","has coordinates","219800","2020-10-21","18:00:00",""
"2003086","12.085","0.002","11.347","0.002","22.93","0.005","90","","102.87","0.03","90","","3065.4","1.1","120","2","293","2","","","","","","","","6","P 1 21/n 1","-P 2yn","14","","2,6,10-tri-tert-butyl-4,8,12-trioxa-4,8,12,12c-tetrahydro- dibenzo[cd,mn]pyrenium hexafluorophosphate acetonitrile","","- C33 H36 F6 N O3 P -","- C33 H36.009 F6 N O3 P -","- C132 H144.036 F24 N4 O12 P4 -","4","1","OS0007","Krebs, Frederik C.; Laursen, Bo W.; Johannsen, Ib; Faldt, André; Bechgaard, Klaus; Jacobsen, Claus S.; Thorup, Niels; Boubekeur, Kamal","The geometry and structural properties of the 4,8,12-trioxa-4,8,12,12c-tetrahydrodibenzo[cd,mn]pyrene system in the cationic state. Structures of a planar organic cation with various monovalent and divalent anions","Acta Crystallographica, Section B: Structural Science","1999","55","3","410","423","10.1107/S0108768198016140","","","0.71073","MoKα","","0.0484","0.0364","","","","0.0997","","","","","","1.043","","","","has coordinates,has disorder","208975","2020-10-21","18:00:00",""
"2003087","17.157","0.003","11.13","0.002","18.456","0.004","90","","96.4","0.03","90","","3502.3","1.2","120","2","293","2","","","","","","","","5","P 1 21/n 1","-P 2yn","14","","Bis(2,6,10-tri-tert-butyl-4,8,12-trioxa-4,8,12,12c-tetrahydro- dibenzo[cd,mn]pyrenium) tetradecachlorohexamolybdate","","- C62 H66 Cl14 Mo6 O6 -","- C62 H66 Cl14 Mo6 O6 -","- C124 H132 Cl28 Mo12 O12 -","2","0.5","OS0007","Krebs, Frederik C.; Laursen, Bo W.; Johannsen, Ib; Faldt, André; Bechgaard, Klaus; Jacobsen, Claus S.; Thorup, Niels; Boubekeur, Kamal","The geometry and structural properties of the 4,8,12-trioxa-4,8,12,12c-tetrahydrodibenzo[cd,mn]pyrene system in the cationic state. Structures of a planar organic cation with various monovalent and divalent anions","Acta Crystallographica, Section B: Structural Science","1999","55","3","410","423","10.1107/S0108768198016140","","","0.71073","MoKα","","0.0294","0.0234","","","","0.0582","","","","","","1.097","","","","has coordinates","219800","2020-10-21","18:00:00",""
"2003088","12.964","0.002","12.964","0.002","16.813","0.003","90","","90","","120","","2447.1","0.7","160","2","293","2","","","","","","","","5","R -3 c :H","-R 3 2""c","167","","4,8,12-trioxa-4,8,12,12c-tetrahydro-dibenzo[cd,mn]pyrenium hexafluorophosphate","","- C19 H9 F6 O3 P -","- C19 H9 F6 O3 P -","- C114 H54 F36 O18 P6 -","6","0.166667","OS0007","Krebs, Frederik C.; Laursen, Bo W.; Johannsen, Ib; Faldt, André; Bechgaard, Klaus; Jacobsen, Claus S.; Thorup, Niels; Boubekeur, Kamal","The geometry and structural properties of the 4,8,12-trioxa-4,8,12,12c-tetrahydrodibenzo[cd,mn]pyrene system in the cationic state. Structures of a planar organic cation with various monovalent and divalent anions","Acta Crystallographica, Section B: Structural Science","1999","55","3","410","423","10.1107/S0108768198016140","","","0.71073","MoKα","","0.0462","0.031","","","","0.0902","","","","","","1.036","","","","has coordinates","208975","2020-10-21","18:00:00",""
"2003089","12.997","0.002","12.997","0.002","16.843","0.003","90","","90","","120","","2464","0.7","198","2","293","2","","","","","","","","5","R -3 c :H","-R 3 2""c","167","","4,8,12-trioxa-4,8,12,12c-tetrahydro-dibenzo[cd,mn]pyrenium hexafluorophosphate","","- C19 H9 F6 O3 P -","- C19 H9 F6 O3 P -","- C114 H54 F36 O18 P6 -","6","0.166667","OS0007","Krebs, Frederik C.; Laursen, Bo W.; Johannsen, Ib; Faldt, André; Bechgaard, Klaus; Jacobsen, Claus S.; Thorup, Niels; Boubekeur, Kamal","The geometry and structural properties of the 4,8,12-trioxa-4,8,12,12c-tetrahydrodibenzo[cd,mn]pyrene system in the cationic state. Structures of a planar organic cation with various monovalent and divalent anions","Acta Crystallographica, Section B: Structural Science","1999","55","3","410","423","10.1107/S0108768198016140","","","0.71073","MoKα","","0.0585","0.0333","","","","0.0988","","","","","","1.06","","","","has coordinates","208975","2020-10-21","18:00:00",""
"2003090","13.015","0.002","13.015","0.002","16.859","0.003","90","","90","","120","","2473.2","0.7","220","2","293","2","","","","","","","","5","R -3 c :H","-R 3 2""c","167","","4,8,12-trioxa-4,8,12,12c-tetrahydro-dibenzo[cd,mn]pyrenium hexafluorophosphate","","- C19 H9 F6 O3 P -","- C19 H9 F6 O3 P -","- C114 H54 F36 O18 P6 -","6","0.166667","OS0007","Krebs, Frederik C.; Laursen, Bo W.; Johannsen, Ib; Faldt, André; Bechgaard, Klaus; Jacobsen, Claus S.; Thorup, Niels; Boubekeur, Kamal","The geometry and structural properties of the 4,8,12-trioxa-4,8,12,12c-tetrahydrodibenzo[cd,mn]pyrene system in the cationic state. Structures of a planar organic cation with various monovalent and divalent anions","Acta Crystallographica, Section B: Structural Science","1999","55","3","410","423","10.1107/S0108768198016140","","","0.71073","MoKα","","0.0593","0.0325","","","","0.0993","","","","","","1.022","","","","has coordinates","208975","2020-10-21","18:00:00",""
"2003091","13.04","0.002","13.04","0.002","16.884","0.003","90","","90","","120","","2486.3","0.7","243","2","293","2","","","","","","","","5","R -3 c :H","-R 3 2""c","167","","4,8,12-trioxa-4,8,12,12c-tetrahydro-dibenzo[cd,mn]pyrenium hexafluorophosphate","","- C19 H9 F6 O3 P -","- C19 H9 F6 O3 P -","- C114 H54 F36 O18 P6 -","6","0.166667","OS0007","Krebs, Frederik C.; Laursen, Bo W.; Johannsen, Ib; Faldt, André; Bechgaard, Klaus; Jacobsen, Claus S.; Thorup, Niels; Boubekeur, Kamal","The geometry and structural properties of the 4,8,12-trioxa-4,8,12,12c-tetrahydrodibenzo[cd,mn]pyrene system in the cationic state. Structures of a planar organic cation with various monovalent and divalent anions","Acta Crystallographica, Section B: Structural Science","1999","55","3","410","423","10.1107/S0108768198016140","","","0.71073","MoKα","","0.0638","0.0296","","","","0.0953","","","","","","0.948","","","","has coordinates","208975","2020-10-21","18:00:00",""
"2003092","13.067","0.002","13.067","0.002","16.91","0.003","90","","90","","120","","2500.5","0.7","268","2","293","2","","","","","","","","5","R -3 c :H","-R 3 2""c","167","","4,8,12-trioxa-4,8,12,12c-tetrahydro-dibenzo[cd,mn]pyrenium hexafluorophosphate","","- C19 H9 F6 O3 P -","- C19 H9 F6 O3 P -","- C114 H54 F36 O18 P6 -","6","0.166667","OS0007","Krebs, Frederik C.; Laursen, Bo W.; Johannsen, Ib; Faldt, André; Bechgaard, Klaus; Jacobsen, Claus S.; Thorup, Niels; Boubekeur, Kamal","The geometry and structural properties of the 4,8,12-trioxa-4,8,12,12c-tetrahydrodibenzo[cd,mn]pyrene system in the cationic state. Structures of a planar organic cation with various monovalent and divalent anions","Acta Crystallographica, Section B: Structural Science","1999","55","3","410","423","10.1107/S0108768198016140","","","0.71073","MoKα","","0.0758","0.0371","","","","0.1124","","","","","","1.067","","","","has coordinates","208975","2020-10-21","18:00:00",""
"2003093","13.094","0.002","13.094","0.002","16.937","0.003","90","","90","","120","","2514.8","0.7","293","2","293","2","","","","","","","","5","R -3 c :H","-R 3 2""c","167","","4,8,12-trioxa-4,8,12,12c-tetrahydro-dibenzo[cd,mn]pyrenium hexafluorophosphate","","- C19 H9 F6 O3 P -","- C19 H9 F6 O3 P -","- C114 H54 F36 O18 P6 -","6","0.166667","OS0007","Krebs, Frederik C.; Laursen, Bo W.; Johannsen, Ib; Faldt, André; Bechgaard, Klaus; Jacobsen, Claus S.; Thorup, Niels; Boubekeur, Kamal","The geometry and structural properties of the 4,8,12-trioxa-4,8,12,12c-tetrahydrodibenzo[cd,mn]pyrene system in the cationic state. Structures of a planar organic cation with various monovalent and divalent anions","Acta Crystallographica, Section B: Structural Science","1999","55","3","410","423","10.1107/S0108768198016140","","","0.71073","MoKα","","0.0851","0.0344","","","","0.1106","","","","","","1.001","","","","has coordinates","208975","2020-10-21","18:00:00",""
"2003094","13.111","0.002","13.111","0.002","16.953","0.003","90","","90","","120","","2523.8","0.7","313","2","293","2","","","","","","","","5","R -3 c :H","-R 3 2""c","167","","4,8,12-trioxa-4,8,12,12c-tetrahydro-dibenzo[cd,mn]pyrenium hexafluorophosphate","","- C19 H9 F6 O3 P -","- C19 H9 F6 O3 P -","- C114 H54 F36 O18 P6 -","6","0.166667","OS0007","Krebs, Frederik C.; Laursen, Bo W.; Johannsen, Ib; Faldt, André; Bechgaard, Klaus; Jacobsen, Claus S.; Thorup, Niels; Boubekeur, Kamal","The geometry and structural properties of the 4,8,12-trioxa-4,8,12,12c-tetrahydrodibenzo[cd,mn]pyrene system in the cationic state. Structures of a planar organic cation with various monovalent and divalent anions","Acta Crystallographica, Section B: Structural Science","1999","55","3","410","423","10.1107/S0108768198016140","","","0.71073","MoKα","","0.0863","0.0363","","","","0.1095","","","","","","1.054","","","","has coordinates","208975","2020-10-21","18:00:00",""
"2003095","13.131","0.002","13.131","0.002","16.97","0.003","90","","90","","120","","2534","0.7","338","2","293","2","","","","","","","","5","R -3 c :H","-R 3 2""c","167","","4,8,12-trioxa-4,8,12,12c-tetrahydro-dibenzo[cd,mn]pyrenium hexafluorophosphate","","- C19 H9 F6 O3 P -","- C19 H9 F6 O3 P -","- C114 H54 F36 O18 P6 -","6","0.166667","OS0007","Krebs, Frederik C.; Laursen, Bo W.; Johannsen, Ib; Faldt, André; Bechgaard, Klaus; Jacobsen, Claus S.; Thorup, Niels; Boubekeur, Kamal","The geometry and structural properties of the 4,8,12-trioxa-4,8,12,12c-tetrahydrodibenzo[cd,mn]pyrene system in the cationic state. Structures of a planar organic cation with various monovalent and divalent anions","Acta Crystallographica, Section B: Structural Science","1999","55","3","410","423","10.1107/S0108768198016140","","","0.71073","MoKα","","0.1019","0.0365","","","","0.1137","","","","","","1.049","","","","has coordinates","208975","2020-10-21","18:00:00",""
"2003096","13.181","0.002","13.181","0.002","17.025","0.003","90","","90","","120","","2561.6","0.7","373","2","293","2","","","","","","","","5","R -3 c :H","-R 3 2""c","167","","4,8,12-trioxa-4,8,12,12c-tetrahydro-dibenzo[cd,mn]pyrenium hexafluorophosphate","","- C19 H9 F6 O3 P -","- C19 H9 F6 O3 P -","- C114 H54 F36 O18 P6 -","6","0.166667","OS0007","Krebs, Frederik C.; Laursen, Bo W.; Johannsen, Ib; Faldt, André; Bechgaard, Klaus; Jacobsen, Claus S.; Thorup, Niels; Boubekeur, Kamal","The geometry and structural properties of the 4,8,12-trioxa-4,8,12,12c-tetrahydrodibenzo[cd,mn]pyrene system in the cationic state. Structures of a planar organic cation with various monovalent and divalent anions","Acta Crystallographica, Section B: Structural Science","1999","55","3","410","423","10.1107/S0108768198016140","","","0.71073","MoKα","","0.1208","0.042","","","","0.1276","","","","","","1.093","","","","has coordinates","208975","2020-10-21","18:00:00",""
"2003097","9.567","0.001","9.567","0.001","20.754","0.002","90","","90","","120","","1645.1","0.3","293","","","","","","","","","","","4","P 63/m","-P 6c","176","","","","- Ca15 I O37 P9 -","- Ca15 I1.048 O36.98 P9 -","- Ca30 I2.096 O73.96 P18 -","2","0.166667","OS0009","Alberius Henning, Peter; Lidin, Sven; Petříček, Vačlav","Iodo-oxyapatite, the first example from a new class of modulated apatites","Acta Crystallographica Section B","1999","55","2","165","169","10.1107/S0108768198012312","","","0.7107","MoKα","","0.0937","0.0452","","0.0545","0.0459","","","","1.01","1.29","1.29","","","","","has coordinates","176759","2020-10-21","18:00:00",""
"2003098","9.8944","0.0002","4.7425","0.0001","12.9045","0.0002","90","","93.374","0.001","90","","604.48","0.02","150","2","150","2","","","","","","","","4","P 1 21 1","P 2yb","4","","L-Isoleucine:D-Alanine","","- C9 H20 N2 O4 -","- C9 H20 N2 O4 -","- C18 H40 N4 O8 -","2","1","OS0011","Dalhus, Bjørn; Görbitz, Carl Henrik","Molecular aggregation in crystalline 1:1 complexes of hydrophobic <small>D</small>- and <small>L</small>-amino acids. I. The <small>L</small>-isoleucine series","Acta Crystallographica Section B","1999","55","3","424","431","10.1107/S0108768198013494","","","0.71073","MoKα","","0.0885","0.0612","","0.1697","0.1548","","","","1.004","1.084","1.084","","","","","has coordinates","201955","2020-10-21","18:00:00",""
"2003099","26.9873","0.0006","4.7471","0.0001","9.9652","0.0002","90","","94.546","0.001","90","","1272.64","0.05","170","2","170","2","","","","","","","","4","C 1 2 1","C 2y","5","","L-Isoleucine:D-aminobutyric acid","","- C10 H22 N2 O4 -","- C10 H22 N2 O4 -","- C40 H88 N8 O16 -","4","1","OS0011","Dalhus, Bjørn; Görbitz, Carl Henrik","Molecular aggregation in crystalline 1:1 complexes of hydrophobic <small>D</small>- and <small>L</small>-amino acids. I. The <small>L</small>-isoleucine series","Acta Crystallographica Section B","1999","55","3","424","431","10.1107/S0108768198013494","","","0.71073","MoKα","","0.0428","0.0385","","0.1043","0.0995","","","","1.085","1.073","1.073","","","","","has coordinates","201955","2020-10-21","18:00:00",""
"2003100","29.0557","0.0007","4.7551","0.0001","9.9398","0.0002","90","","101.358","0.001","90","","1346.42","0.05","150","2","150","2","","","","","","","","4","C 1 2 1","C 2y","5","","L-Isoleucine:D-Norvaline","","- C11 H24 N2 O4 -","- C11 H24 N2 O4 -","- C44 H96 N8 O16 -","4","1","OS0011","Dalhus, Bjørn; Görbitz, Carl Henrik","Molecular aggregation in crystalline 1:1 complexes of hydrophobic <small>D</small>- and <small>L</small>-amino acids. I. The <small>L</small>-isoleucine series","Acta Crystallographica Section B","1999","55","3","424","431","10.1107/S0108768198013494","","","0.71073","MoKα","","0.0364","0.0349","","0.0971","0.0946","","","","1.093","1.079","1.079","","","","","has coordinates","201955","2020-10-21","18:00:00",""
"2003101","10.012","0.002","4.7227","0.0009","30.335","0.006","90","","98.38","0.03","90","","1419","0.5","150","2","150","2","","","","","","","","4","P 1 21 1","P 2yb","4","","L-Isoleucine:D-Norleucine","","- C12 H26 N2 O4 -","- C12 H26 N2 O4 -","- C48 H104 N8 O16 -","4","2","OS0011","Dalhus, Bjørn; Görbitz, Carl Henrik","Molecular aggregation in crystalline 1:1 complexes of hydrophobic <small>D</small>- and <small>L</small>-amino acids. I. The <small>L</small>-isoleucine series","Acta Crystallographica Section B","1999","55","3","424","431","10.1107/S0108768198013494","","","0.71073","MoKα","","0.0621","0.0482","","0.1183","0.1109","","","","1.119","1.143","1.143","","","","","has coordinates","201955","2020-10-21","18:00:00",""
"2003102","31.7681","0.0003","4.717","0.0001","10.0043","0.0001","90","","105.914","0.001","90","","1441.69","0.04","150","2","150","2","","","","","","","","5","C 1 2 1","C 2y","5","","L-Isoleucine:D-Methionine","","- C11 H24 N2 O4 S -","- C11 H24 N2 O4 S -","- C44 H96 N8 O16 S4 -","4","1","OS0011","Dalhus, Bjørn; Görbitz, Carl Henrik","Molecular aggregation in crystalline 1:1 complexes of hydrophobic <small>D</small>- and <small>L</small>-amino acids. I. The <small>L</small>-isoleucine series","Acta Crystallographica Section B","1999","55","3","424","431","10.1107/S0108768198013494","","","0.71073","MoKα","","0.0606","0.0419","","0.1028","0.0931","","","","1.075","1.088","1.088","","","","","has coordinates","201955","2020-10-21","18:00:00",""
"2003103","5.2528","0.0001","23.9809","0.0006","5.42","0.0001","90","","110.42","0.001","90","","639.84","0.02","150","2","150","2","","","","","","","","4","P 1 21 1","P 2yb","4","","L-Isoleucine:D-Valine","","- C11 H24 N2 O4 -","- C11 H24 N2 O4 -","- C22 H48 N4 O8 -","2","1","OS0011","Dalhus, Bjørn; Görbitz, Carl Henrik","Molecular aggregation in crystalline 1:1 complexes of hydrophobic <small>D</small>- and <small>L</small>-amino acids. I. The <small>L</small>-isoleucine series","Acta Crystallographica Section B","1999","55","3","424","431","10.1107/S0108768198013494","","","0.71073","MoKα","","0.0532","0.0458","","0.1114","0.1066","","","","1.14","1.145","1.145","","","","","has coordinates","201955","2020-10-21","18:00:00",""
"2003104","5.1933","0.0003","5.4064","0.0003","13.6968","0.0007","91.516","0.002","98.603","0.002","110.376","0.002","355.16","0.03","150","2","150","2","","","","","","","","4","P 1","P 1","1","","L-Isoleucine:D-Leucine","","- C12 H26 N2 O4 -","- C12 H26 N2 O4 -","- C12 H26 N2 O4 -","1","1","OS0011","Dalhus, Bjørn; Görbitz, Carl Henrik","Molecular aggregation in crystalline 1:1 complexes of hydrophobic <small>D</small>- and <small>L</small>-amino acids. I. The <small>L</small>-isoleucine series","Acta Crystallographica Section B","1999","55","3","424","431","10.1107/S0108768198013494","","","0.71073","MoKα","","0.0665","0.0526","","0.134","0.1181","","","","1.119","1.059","1.059","","","","","has coordinates","201955","2020-10-21","18:00:00",""
"2003105","8.71083","0.00004","8.71083","","17.32202","0.0001","90","","90","","90","","1314.37","0.01","293","","293","","","","","","","","","3","I 4/m","-I 4","87","","bismuth tungsten oxide","","- Bi14 O24 W -","- Bi14 O24 W -","- Bi28 O48 W2 -","2","0.125","OS0017","Ling, C. D.; Withers, R. L.; Thompson, J. G.; Schmid, S.","Structures of Bi~14~WO~24~ and Bi~14~MoO~24~ from neutron powder diffraction data","Acta Crystallographica Section B","1999","55","3","306","312","10.1107/S0108768198014086","","neutron","","neutron","","","","","","","","","","2.71","","","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2003106","8.70839","0.00004","8.70839","","17.31634","0.00014","90","","90","","90","","1313.2","0.012","293","","293","","","","","","","","","3","I 4/m","-I 4","87","","bismuth tungsten oxide","","- Bi14 Mo O24 -","- Bi14 Mo O24 -","- Bi28 Mo2 O48 -","2","0.125","OS0017","Ling, C. D.; Withers, R. L.; Thompson, J. G.; Schmid, S.","Structures of Bi~14~WO~24~ and Bi~14~MoO~24~ from neutron powder diffraction data","Acta Crystallographica Section B","1999","55","3","306","312","10.1107/S0108768198014086","","neutron","","neutron","","","","","","","","","","2.59","","","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2003108","9.8136","0.0009","7.6018","0.0006","13.4201","0.0009","90","","90","","90","","1001.15","0.14","295","","","","","","","","","","","3","P n m a","-P 2ac 2n","62","","","","- Cl4 Cs2 Hg -","- Cl4 Cs2 Hg -","- Cl16 Cs8 Hg4 -","4","0.5","SE0229","Bagautdinov, B.; Luedecke, J.; Schneider, M.; van Smaalen, S.","Disorder in the Crystal Structure of Cs~2~HgCl~4~ Studied by the Maximum Entropy Method","Acta Crystallographica Section B","1998","54","5","626","634","10.1107/S010876819800233X","","","0.71073","MoKα","","","0.032","","","0.031","","","","","1.93","1.93","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2003109","14.7711","0.0005","14.7711","0.0005","3.82206","0.00006","90","","90","","120","","722.19","0.04","293","","","","","","","","","","","3","R 3 m :H","R 3 -2""","160","","","","- C10 H15 Li -","- C7.998 Li -","- C23.994 Li3 -","3","0.166667","SE0236","Robert E. Dinnebier","Disorder determined by high-resolution powder diffraction: structure of pentamethylcyclopentadienyllithium","Acta Crystallographica Section B","1999","55","1","35","44","10.1107/S0108768198007009","","","0.84979","synchrotron","","","","","","","","","","","","","","","","","has coordinates","208817","2020-10-21","18:00:00",""
"2003110","5.8907","0.0007","26.071","0.002","11.8868","0.0011","90","","106.118","0.009","90","","1753.8","0.3","258","1","258","1","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","1:1 adduct of hexamethylenetetramine and azelaic acid","","","- C15 H28 N4 O4 -","- C15 H28 N4 O4 -","- C60 H112 N16 O16 -","4","1","SE0259","Marc Hostettler; Henrik Birkedal; Manual Gardon; Gervais Chapuis; Dieter Schwarzenbach; Michel Bonin","Phase-transition-induced twinning in the 1:1 adduct of hexamethylenetetramine and azelaic acid","Acta Crystallographica Section B","1999","55","3","448","458","10.1107/S0108768198017200","","","0.71073","MoKα","","0.0469","0.0469","","","","0.1364","","","","","","1.15","","","","has coordinates","176759","2020-10-21","18:00:00",""
"2003111","4.6511","0.0008","8.802","0.001","8.402","0.001","90","","90","","90","","343.97","0.08","293","","","","","","","","","","","4","P b n m","-P 2c 2ab","62","","","","- Al2 F2 O4 Si -","- Al2 F2 O4 Si -","- Al8 F8 O16 Si4 -","4","0.5","SH0101","Ivanov, Yu.V.; Belokoneva, E.L.; Protas, J.; Hansen, N.K.; Tsirelson, V.G.","Multipole Analysis of the Electron Density in Topaz Using X-ray Diffraction Data","Acta Crystallographica Section B","1998","54","6","774","781","10.1107/S0108768198004108","","","0.71069","MoKα","","","0.0091","","","0.011","","","","","1.13","1.13","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2003112","5.589","0.0005","5.589","0.0005","4.6947","0.0004","90","","90","","90","","146.65","0.02","148","","","","","","","","","","","4","P -4 21 m","P -4 2ab","","","","","- C H4 N2 O -","- C H4 N2 O -","- C2 H8 N4 O2 -","2","0.25","SH0102","Zavodnik, Valery; Stash, Adam; Tsirelson, Vladimir; de Vries, Roelof; Feil, Dirk","Electron density study of urea using TDS-corrected X-ray diffraction data: quantitative comparison of experimental and theoretical results","Acta Crystallographica Section B","1999","55","1","45","54","10.1107/S0108768198005746","","","0.7069","MoKα","","","","","","","","","","","","","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2003113","9.9645","0.0004","7.1801","0.0003","7.8897","0.0003","90","","96.243","0.003","90","","561.13","0.04","","","293","2","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","","","- C H8 N O4 P -","- C H8 N O4 P -","- C4 H32 N4 O16 P4 -","4","1","SH0104","Antonia Neels; Helen Stoeckli-Evans; Jochen Neels; Abraham Clearfield; Damodara Poojary","<i>Ab Initio</i> Structure Determination of Ammonium Hydrogen Alkyl Phosphates from X-ray Powder Diffraction Data","Acta Crystallographica Section B","1998","54","4","478","484","10.1107/S0108768197015589","","","1.5406","","","","","","","","","","","","","","","","","","has coordinates","187339","2020-10-21","18:00:00",""
"2003114","12.6453","0.0004","7.1502","0.0002","7.9738","0.0002","90","","108.875","0.002","90","","682.19","0.03","","","293","2","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","","","- C2 H10 N O4 P -","- C2 H10 N O4 P -","- C8 H40 N4 O16 P4 -","4","1","SH0104","Antonia Neels; Helen Stoeckli-Evans; Jochen Neels; Abraham Clearfield; Damodara Poojary","<i>Ab Initio</i> Structure Determination of Ammonium Hydrogen Alkyl Phosphates from X-ray Powder Diffraction Data","Acta Crystallographica Section B","1998","54","4","478","484","10.1107/S0108768197015589","","","1.5406","","","","","","","","","","","","","","","","","","has coordinates","187339","2020-10-21","18:00:00",""
"2003115","6.2475","0.0002","29.3825","0.0006","4.6305","0.0001","90","","100.904","0.002","90","","834.66","0.04","","","293","2","","","","","","","","5","A 1 n 1","A -2yab","9","","","","- C3 H12 N O4 P -","- C3 H12 N O4 P -","- C12 H48 N4 O16 P4 -","4","1","SH0104","Antonia Neels; Helen Stoeckli-Evans; Jochen Neels; Abraham Clearfield; Damodara Poojary","<i>Ab Initio</i> Structure Determination of Ammonium Hydrogen Alkyl Phosphates from X-ray Powder Diffraction Data","Acta Crystallographica Section B","1998","54","4","478","484","10.1107/S0108768197015589","","","1.5406","","","","","","","","","","","","","","","","","","has coordinates","198390","2020-10-21","18:00:00",""
"2003116","3.6097","0.0004","18.632","0.002","7.289","0.001","90","","90","","90","","490.23","0.1","293","2","293","2","","","","","","","","3","A m m 2","A 2 -2","38","","","","- C19 Er10 Ru10 -","- C19 Er10 Ru10 -","- C19 Er10 Ru10 -","1","0.125","SH0107","Hoffmann, R.-D.; Jeitschko, W.","The Carbides Ln~10~Ru~10~C~19~ (Ln = Y, Gd-Lu): Crystal Structure of their Subcells and the Superstructures of Er~10~Ru~10~C~19~","Acta Crystallographica Section B","1998","54","6","834","850","10.1107/S0108768198004984","","","0.71073","MoKα","","0.0652","0.0501","","0.133","0.0682","","","","3.614","3.746","3.746","","","","","has coordinates","175462","2020-10-21","18:00:00",""
"2003117","3.6097","0.0004","18.632","0.002","7.289","0.001","90","","90","","90","","490.23","0.1","293","2","293","2","","","","","","","","3","A m m 2","A 2 -2","38","","","","- C19 Er10 Ru10 -","- C19 Er10 Ru10 -","- C19 Er10 Ru10 -","1","0.125","SH0107","Hoffmann, R.-D.; Jeitschko, W.","The Carbides Ln~10~Ru~10~C~19~ (Ln = Y, Gd-Lu): Crystal Structure of their Subcells and the Superstructures of Er~10~Ru~10~C~19~","Acta Crystallographica Section B","1998","54","6","834","850","10.1107/S0108768198004984","","","0.71073","MoKα","","0.0427","0.031","","0.0632","0.0606","","","","1.287","1.28","1.28","","","","","has coordinates","277834","2022-09-14","16:39:43",""
"2003118","14.578","0.002","7.2194","0.0008","10.004","0.002","90","","111.36","0.05","90","","980.5","0.3","293","2","293","2","","","","","","","","3","C 1 m 1","C -2y","8","B-Er10Ru10C19","","","- C19 Er10 Ru10 -","- C19 Er10 Ru10 -","- C38 Er20 Ru20 -","2","0.5","SH0107","Hoffmann, R.-D.; Jeitschko, W.","The Carbides Ln~10~Ru~10~C~19~ (Ln = Y, Gd-Lu): Crystal Structure of their Subcells and the Superstructures of Er~10~Ru~10~C~19~","Acta Crystallographica Section B","1998","54","6","834","850","10.1107/S0108768198004984","","","0.71073","MoKα","","0.0844","0.0604","","0.162","0.144","","","","1.049","1.053","1.053","","","","","has coordinates","176428","2020-10-21","18:00:00",""
"2003119","37.264","0.004","7.219","0.002","14.578","0.002","90","","90","","90","","3921.6","1.3","293","2","293","2","","","","","","","","3","A m m 2","A 2 -2","38","","","","- C19 Er10 Ru10 -","- C19.5695 Er10.3 Ru10.206 -","- C156.556 Er82.4 Ru81.648 -","8","1","SH0107","Hoffmann, R.-D.; Jeitschko, W.","The Carbides Ln~10~Ru~10~C~19~ (Ln = Y, Gd-Lu): Crystal Structure of their Subcells and the Superstructures of Er~10~Ru~10~C~19~","Acta Crystallographica Section B","1998","54","6","834","850","10.1107/S0108768198004984","","","0.71073","MoKα","","0.1218","0.0745","","0.0285","0.0271","","","","4.819","5.992","5.992","","","","","has coordinates,has disorder","277834","2022-09-14","16:39:43",""
"2003120","7.348","0.001","7.348","0.001","7.274","0.008","90","","90","","120","","340.1","0.4","291","","291","","","","","","","","","3","R -3 :H","-R 3","148","","potassium hexafluoroarsenate","","- As F6 K -","- As F6 K -","- As3 F18 K3 -","3","0.166667","SH0109","Peterková, J.; Dusek, M.; Petrícek, V.; Loub, J.","Structures of Fluoroarsenates KAsF~6<i>n~</i>(OH)~<i>n~</i>, <i>n</i> = 0, 1, 2: Application of the Heavy-Atom Method for Modulated Structures","Acta Crystallographica Section B","1998","54","6","809","818","10.1107/S0108768198006351","","","0.5609","AgKα","","0.024","0.024","","0.031","0.031","","","","","1.82","1.82","","","","","has coordinates","198391","2020-10-21","18:00:00",""
"2003121","9.391","0.002","11.336","0.003","28.173","0.008","90","","90","","90","","2999.2","1.3","291","","291","","","","","","","","","5","P n a b","-P 2bc 2n","60","","potassium hydroxopentafluoroarsenate","","- As F5 H K O -","- As F5 H K O -","- As24 F120 H24 K24 O24 -","24","3","SH0109","Peterková, J.; Dusek, M.; Petrícek, V.; Loub, J.","Structures of Fluoroarsenates KAsF~6<i>n~</i>(OH)~<i>n~</i>, <i>n</i> = 0, 1, 2: Application of the Heavy-Atom Method for Modulated Structures","Acta Crystallographica Section B","1998","54","6","809","818","10.1107/S0108768198006351","","","0.5609","AgKα","","0.08","0.047","","0.085","0.077","","","","","1.55","1.55","","","","","has coordinates","176432","2020-10-21","18:00:00",""
"2003122","4.818","0.001","16.001","0.004","6.374","0.002","90","","99.36","0.02","90","","484.8","0.2","","","","","","","","","","","","5","C 1 2/c 1","-C 2yc","","","","","- As F4 H2 K O2 -","- As F4 H2 K O2 -","- As4 F16 H8 K4 O8 -","4","0.5","SH0109","Peterková, J.; Dusek, M.; Petrícek, V.; Loub, J.","Structures of Fluoroarsenates KAsF~6<i>n~</i>(OH)~<i>n~</i>, <i>n</i> = 0, 1, 2: Application of the Heavy-Atom Method for Modulated Structures","Acta Crystallographica Section B","1998","54","6","809","818","10.1107/S0108768198006351","","","0.5609","AgKα","","","","","","","","","","","","","","","","","has coordinates","189208","2020-10-21","18:00:00",""
"2003123","18.489","0.002","18.959","0.002","6.519","0.001","90","","90.611","0.013","90","","2284.8","0.5","293","2","","","","","","","","","","5","F 1 d 1","","","","","","- Al2 Ca H6 O13 Si3 -","- Al2 Ca H6 O13 Si3 -","- Al16 Ca8 H48 O104 Si24 -","8","","","Kuntzinger, Sandrine; Ghermani, Nour Eddine; Dusausoy, Yves; Lecomte, Claude","Distribution and Topology of the Electron Density in an Aluminosilicate Compound From High Resolution X-Ray Diffraction Data : The Case of Scolecite","Acta Crystallographica, Section B","1998","54","","819","833","","","","0.5609","AgKα","","","0.0265","","","","0.0237","","","","","","0.85","","","","has coordinates","277835","2022-09-14","16:54:50",""
"2003124","5.5887","0.0005","7.7619","0.0005","5.4489","0.0005","90","0.007","90","0.007","90","0.007","236.37","0.03","293","","293","","","","","","","","","3","P n m a","-P 2ac 2n","62","","","","- Fe Nd O3 -","- Fe Nd O3 -","- Fe4 Nd4 O12 -","4","0.5","SH0113","Streltsov, V. A.; Ishizawa, N.","Synchrotron X-ray study of the electron density in <i>R</i>FeO~3~ (<i>R</i> = Nd, Dy)","Acta Crystallographica Section B","1999","55","1","1","7","10.1107/S0108768198005400","","","0.84","xray_vertical_wiggler","","0.03","0.029","","0.033","0.033","","","","2.491","2.509","2.509","","","","","has coordinates,has Fobs","176435","2020-10-21","18:00:00",""
"2003125","5.5957","0.0008","7.629","0.0009","5.3009","0.0011","90","0.012","90","0.012","90","0.012","226.29","0.06","293","","293","","","","","","","","","3","P n m a","-P 2ac 2n","62","","","","- Dy Fe O3 -","- Dy Fe O3 -","- Dy4 Fe4 O12 -","4","0.5","SH0113","Streltsov, V. A.; Ishizawa, N.","Synchrotron X-ray study of the electron density in <i>R</i>FeO~3~ (<i>R</i> = Nd, Dy)","Acta Crystallographica Section B","1999","55","1","1","7","10.1107/S0108768198005400","","","0.84","xray_vertical_wiggler","","0.038","0.038","","0.04","0.04","","","","3.263","3.263","3.263","","","","","has coordinates,has Fobs","176435","2020-10-21","18:00:00",""
"2003129","9.462","0.001","8.392","0.001","5.221","0.001","90","","110.18","0.01","90","","389.12","0.1","293","","","","","","","","","","","4","C 1 2/c 1","-C 2yc","15","","","","- Al Li O6 Si2 -","- Al Li O6 Si2 -","- Al4 Li4 O24 Si8 -","4","0.5","SH0121","Kuntzinger, Sandrine; Ghermani, Nour Eddine","Electron density distribution and Madelung potential in α-spodumene, LiAl(SiO~3~)~2~, from two-wavelength high-resolution X-ray diffraction data","Acta Crystallographica Section B","1999","55","3","273","284","10.1107/S0108768198013536","","","0.7107","MoKα","","","0.0137","","","","0.0145","","","","","","0.97","","","","has coordinates,has Fobs","176759","2020-10-21","18:00:00",""
"2003130","9.456","0.001","8.386","0.001","5.216","0.001","90","","110.13","0.01","90","","388.35","0.1","293","","","","","","","","","","","4","C 1 2/c 1","-C 2yc","15","","","","- Al Li O6 Si2 -","- Al Li O6 Si2 -","- Al4 Li4 O24 Si8 -","4","0.5","SH0121","Kuntzinger, Sandrine; Ghermani, Nour Eddine","Electron density distribution and Madelung potential in α-spodumene, LiAl(SiO~3~)~2~, from two-wavelength high-resolution X-ray diffraction data","Acta Crystallographica Section B","1999","55","3","273","284","10.1107/S0108768198013536","","","0.5608","AgKα","","","0.0155","","","","0.0151","","","","","","0.84","","","","has coordinates,has Fobs","176759","2020-10-21","18:00:00",""
"2003131","5.79095","0.00008","5.8221","0.00007","8.20358","0.00012","90","","90.1262","0.0011","90","","276.59","","","","295","","","","","","","","","4","P 1 21/n 1","-P 2yn","14","","","","- Nb0.5 O3 Sr Yb0.5 -","- Nb O6 Sr2 Yb -","- Nb2 O12 Sr4 Yb2 -","2","0.5","SH0123","Yang, Jae Ho; Choo, Woong Kil; Lee, Jin Ho; Lee, Chang Hee","The Crystal Structure of B-site Ordered Complex Perovskite SrYb~0.5~Nb~0.5~O~3~","Acta Crystallographica, Section B","1999","55","2","348","354","10.1107/S0108768198018333","","x-ray","1.54056","CuKα","","","","","","","","","","3.28","","","","","","","has coordinates","188497","2020-10-21","18:00:00",""
"2003132","5.79095","","5.8221","","8.20358","","90","","90.1262","","90","","276.59","","","","295","","","","","","","","","4","P 1 21/n 1","-P 2yn","14","","","","- Nb0.5 O3 Sr Yb0.5 -","- Nb O6 Sr2 Yb -","- Nb2 O12 Sr4 Yb2 -","2","0.5","SH0123","Yang, Jae Ho; Choo, Woong Kil; Lee, Jin Ho; Lee, Chang Hee","The Crystal Structure of B-site Ordered Complex Perovskite SrYb~0.5~Nb~0.5~O~3~","Acta Crystallographica, Section B","1999","55","2","348","354","10.1107/S0108768198018333","","neutron","1.8339","","","","","","","","","","","1.7005","","","","","","","has coordinates","188497","2020-10-21","18:00:00",""
"2003133","9.094","0.008","18.143","0.004","12.902","0.003","90","","106.13","0.04","90","","2045","2","173","1","173","1","","","","","","","","5","P 1 21/n 1","-P 2yn","14","","2-chloropyridinium trichloromercurate(II)","","- C5 H5 Cl4 Hg N -","- C5 H5 Cl4 Hg N -","- C40 H40 Cl32 Hg8 N8 -","8","2","SH0124","Linden, Anthony; James, Bruce D.; Liesegang, John; Gonis, Nick","Polynuclear chloromercurate(II) systems in their chloropyridinium salts","Acta Crystallographica Section B","1999","55","3","396","409","10.1107/S010876819801550X","","","0.71069","MoKα","","0.1002","0.0437","","0.0392","","0.0358","","","","","","1.684","","","","has coordinates,has Fobs","288311","2023-12-14","14:19:09",""
"2003134","7.522","0.002","28.046","0.003","9.165","0.002","90","","105.78","0.02","90","","1860.6","0.7","173","1","173","1","","","","","","","","5","P 1 21/n 1","-P 2yn","14","","tetrakis(3-chloropyridinium) decachlorotrimercurate(II)","","- C20 H20 Cl14 Hg3 N4 -","- C20 H20 Cl14 Hg3 N4 -","- C40 H40 Cl28 Hg6 N8 -","2","0.5","SH0124","Linden, Anthony; James, Bruce D.; Liesegang, John; Gonis, Nick","Polynuclear chloromercurate(II) systems in their chloropyridinium salts","Acta Crystallographica Section B","1999","55","3","396","409","10.1107/S010876819801550X","","","0.71069","MoKα","","0.0562","0.0357","","0.0388","","0.0375","","","","","","1.95","","","","has coordinates,has Fobs","288311","2023-12-14","14:19:17",""
"2003135","9.907","0.003","13.226","0.002","7.282","0.002","84.41","0.02","74.81","0.02","87.34","0.02","916.2","0.4","173","1","173","1","","","","","","","","5","P -1","-P 1","2","","tetrakis(4-chloropyridinium) decachlorotrimercurate(II)","","- C20 H20 Cl14 Hg3 N4 -","- C20 H20 Cl14 Hg3 N4 -","- C20 H20 Cl14 Hg3 N4 -","1","0.5","SH0124","Linden, Anthony; James, Bruce D.; Liesegang, John; Gonis, Nick","Polynuclear chloromercurate(II) systems in their chloropyridinium salts","Acta Crystallographica Section B","1999","55","3","396","409","10.1107/S010876819801550X","","","0.71069","MoKα","","0.055","0.0383","","0.0396","","0.0386","","","","","","2.2","","","","has coordinates","288311","2023-12-14","14:19:32",""
"2003136","7.243","0.005","22.145","0.008","12.32","0.003","90","","99.52","0.03","90","","1948.9","1.6","173","1","173","1","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","3-chloropyridinium trichloromercurate(II)","","- C5 H5 Cl4 Hg N -","- C5 H5 Cl4 Hg N -","- C40 H40 Cl32 Hg8 N8 -","8","2","SH0124","Linden, Anthony; James, Bruce D.; Liesegang, John; Gonis, Nick","Polynuclear chloromercurate(II) systems in their chloropyridinium salts","Acta Crystallographica Section B","1999","55","3","396","409","10.1107/S010876819801550X","","","0.71069","MoKα","","0.0879","0.0486","","0.0513","","0.0489","","","","","","2.014","","","","has coordinates,has Fobs","288311","2023-12-14","14:19:45",""
"2003137","13.447","0.003","7.534","0.002","9.939","0.002","90","","97.48","0.02","90","","998.3","0.4","173","1","173","1","","","","","","","","5","C 1 2/m 1","-C 2y","12","","bis(4-chloropyridinium) hexachlorodimercurate(II)","","- C10 H10 Cl8 Hg2 N2 -","- C12 H10 Cl8 Hg2 N4 -","- C24 H20 Cl16 Hg4 N8 -","2","0.25","SH0124","Linden, Anthony; James, Bruce D.; Liesegang, John; Gonis, Nick","Polynuclear chloromercurate(II) systems in their chloropyridinium salts","Acta Crystallographica Section B","1999","55","3","396","409","10.1107/S010876819801550X","","","0.71069","MoKα","","","0.0528","","0.0675","","0.0641","","","0.0653","","","2.187","","","","has coordinates,has Fobs","288311","2023-12-14","14:19:52",""
"2003138","5.8779","0.0004","11.7846","0.0006","8.2042","0.0006","90","","90","","90","","568.27","","","","","","","","","","","","","3","P b a m","-P 2 2ab","55","","","","- O3 Pb Zr -","- O10 Pb2 Zr4 -","- O40 Pb8 Zr16 -","4","0.5","","","","Acta Crystallographica, Section B","1998","54","","750","765","","","neutron","0.71073","neutron","","","","","","","","","","","","","","","","","has coordinates","277834","2022-09-14","16:39:43",""
"2003139","5.8822","0.0004","11.7813","0.0006","8.2293","0.0004","90","","90","","90","","570.28","","","","","","","","","","","","","3","P b a m","-P 2 2ab","55","","","","- O3 Pb Zr -","- O10 Pb2 Zr4 -","- O40 Pb8 Zr16 -","4","0.5","","","","Acta Crystallographica, Section B","1998","54","","750","765","","","neutron","0.71073","neutron","","","","","","","","","","","","","","","","","has coordinates","277834","2022-09-14","16:39:43",""
"2003140","5.8779","0.0004","11.7846","0.0006","8.2042","0.0006","90","","90","","90","","568.27","","","","","","","","","","","","","3","P b a m","-P 2 2ab","55","","","","- O3 Pb Zr -","- O10 Pb2 Zr4 -","- O40 Pb8 Zr16 -","4","0.5","","","","Acta Crystallographica, Section B","1998","54","","750","765","","","neutron","0.71073","neutron","","","","","","","","","","","","","","","","","has coordinates","277834","2022-09-14","16:39:43",""
"2003141","5.8775","0.0003","11.7835","0.0004","8.2088","0.0004","90","","90","","90","","568.5","","","","","","","","","","","","","3","P b a m","-P 2 2ab","55","","","","- O3 Pb Zr -","- O10 Pb2 Zr4 -","- O40 Pb8 Zr16 -","4","0.5","","","","Acta Crystallographica, Section B","1998","54","","750","765","","","neutron","0.71073","neutron","","","","","","","","","","","","","","","","","has coordinates","277834","2022-09-14","16:39:43",""
"2003142","5.8797","0.0003","11.7827","0.0004","8.2162","0.0003","90","","90","","90","","569.17","","","","","","","","","","","","","3","P b a m","-P 2 2ab","55","","","","- O3 Pb Zr -","- O10 Pb2 Zr4 -","- O40 Pb8 Zr16 -","4","0.5","","","","Acta Crystallographica, Section B","1998","54","","750","765","","","neutron","0.71073","neutron","","","","","","","","","","","","","","","","","has coordinates","277834","2022-09-14","16:39:43",""
"2003143","5.8819","0.0004","11.782","0.0006","8.2294","0.0006","90","","90","","90","","570.3","","","","","","","","","","","","","3","P b a m","-P 2 2ab","55","","","","- O3 Pb Zr -","- O10 Pb2 Zr4 -","- O40 Pb8 Zr16 -","4","0.5","","","","Acta Crystallographica, Section B","1998","54","","750","765","","","neutron","0.71073","neutron","","","","","","","","","","","","","","","","","has coordinates","277834","2022-09-14","16:39:43",""
"2003144","5.8808","0.0005","11.7703","0.0006","8.2539","0.0005","90","","90","","90","","571.31","","","","","","","","","","","","","3","P b a m","-P 2 2ab","55","","","","- O3 Pb Zr -","- O10 Pb2 Zr4 -","- O40 Pb8 Zr16 -","4","0.5","","","","Acta Crystallographica, Section B","1998","54","","750","765","","","neutron","0.71073","neutron","","","","","","","","","","","","","","","","","has coordinates","277834","2022-09-14","16:39:43",""
"2003145","5.8822","0.0004","11.7813","0.0006","8.2293","0.0004","90","","90","","90","","570.28","","","","","","","","","","","","","3","P b a m","-P 2 2ab","55","","","","- O3 Pb Zr -","- O10 Pb2 Zr4 -","- O40 Pb8 Zr16 -","4","0.5","","","","Acta Crystallographica, Section B","1998","54","","750","765","","","neutron","0.71073","neutron","","","","","","","","","","","","","","","","","has coordinates","277834","2022-09-14","16:39:43",""
"2003146","5.8775","0.0003","11.7835","0.0004","8.2088","0.0004","90","","90","","90","","568.5","","","","","","","","","","","","","3","P b a m","-P 2 2ab","55","","","","- O3 Pb Zr -","- O10 Pb2 Zr4 -","- O40 Pb8 Zr16 -","4","0.5","","","","Acta Crystallographica, Section B","1998","54","","750","765","","","neutron","0.71073","neutron","","","","","","","","","","","","","","","","","has coordinates","277834","2022-09-14","16:39:43",""
"2003147","5.8797","0.0003","11.7827","0.0004","8.2162","0.0003","90","","90","","90","","569.17","","","","","","","","","","","","","3","P b a m","-P 2 2ab","55","","","","- O3 Pb Zr -","- O10 Pb4 Zr4 -","- O40 Pb16 Zr16 -","4","0.5","","","","Acta Crystallographica, Section B","1998","54","","750","765","","","neutron","0.71073","neutron","","","","","","","","","","","","","","","","","has coordinates","277834","2022-09-14","16:39:43",""
"2003148","5.8819","0.0004","11.782","0.0006","8.2294","0.0006","90","","90","","90","","570.3","","","","","","","","","","","","","3","P b a m","-P 2 2ab","55","","","","- O3 Pb Zr -","- O10 Pb4 Zr4 -","- O40 Pb16 Zr16 -","4","0.5","","","","Acta Crystallographica, Section B","1998","54","","750","765","","","neutron","0.71073","neutron","","","","","","","","","","","","","","","","","has coordinates","277834","2022-09-14","16:39:43",""
"2003149","5.8808","0.0005","11.7703","0.0006","8.2539","0.0005","90","","90","","90","","571.31","","","","","","","","","","","","","3","P b a m","-P 2 2ab","55","","","","- O3 Pb Zr -","- O10 Pb4 Zr4 -","- O40 Pb16 Zr16 -","4","0.5","","","","Acta Crystallographica, Section B","1998","54","","750","765","","","neutron","0.71073","neutron","","","","","","","","","","","","","","","","","has coordinates","277834","2022-09-14","16:39:43",""
"2003150","7.072","0.001","7.072","0.001","27.144","0.005","90","","90","","120","","1175.7","0.3","293","2","293","2","","","","","","","","5","R -3 m :H","-R 3 2""","166","","","","- Cl4 Co H22 N7 O8 -","- Cl4 Co H22 N7 O8 -","- Cl12 Co3 H66 N21 O24 -","3","0.0833333","TA0002","Figgis, B. N.; Sobolev, A. N.; Reynolds, P. A.","Phase Transitions and Structures at 10, 92 and 293 K in Eight Trigonal Double Salts <i>M</i>^I^[<i>M</i>^III^(NH~3~)~6~](ClO~4~)~2~<i>X</i>~2~","Acta Crystallographica Section B","1998","54","5","613","625","10.1107/S0108768198002328","","","0.71073","MoKα","","0.0264","0.0261","","","","0.0581","","","","","","1.131","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2003151","7.025","0.001","7.025","0.001","26.988","0.012","90","","90","","120","","1153.4","0.6","92","2","92","2","","","","","","","","5","R -3 :H","-R 3","148","","","","- Cl4 Co H22 N7 O8 -","- Cl4 Co H22 N7 O8 -","- Cl12 Co3 H66 N21 O24 -","3","0.166667","TA0002","Figgis, B. N.; Sobolev, A. N.; Reynolds, P. A.","Phase Transitions and Structures at 10, 92 and 293 K in Eight Trigonal Double Salts <i>M</i>^I^[<i>M</i>^III^(NH~3~)~6~](ClO~4~)~2~<i>X</i>~2~","Acta Crystallographica Section B","1998","54","5","613","625","10.1107/S0108768198002328","","","0.71073","MoKα","","0.0191","0.0187","","","","0.0533","","","","","","1.206","","","","has coordinates","176432","2020-10-21","18:00:00",""
"2003152","7.239","0.001","7.239","0.001","27.119","0.006","90","","90","","120","","1230.7","0.4","293","2","293","2","","","","","","","","6","R -3 m :H","-R 3 2""","166","","","","- Cl4 Co Cs H18 N6 O8 -","- Cl4 Co Cs H18 N6 O8 -","- Cl12 Co3 Cs3 H54 N18 O24 -","3","0.0833333","TA0002","Figgis, B. N.; Sobolev, A. N.; Reynolds, P. A.","Phase Transitions and Structures at 10, 92 and 293 K in Eight Trigonal Double Salts <i>M</i>^I^[<i>M</i>^III^(NH~3~)~6~](ClO~4~)~2~<i>X</i>~2~","Acta Crystallographica Section B","1998","54","5","613","625","10.1107/S0108768198002328","","","0.71073","MoKα","","0.0159","0.0158","","","","0.0437","","","","","","1.187","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2003153","7.129","0.001","7.129","0.001","27.56","0.004","90","","90","","120","","1213","0.3","293","2","293","2","","","","","","","","5","R -3 m :H","-R 3 2""","166","","","","- Cl4 H22 N7 O8 Ru -","- Cl4 H22 N7 O8 Ru -","- Cl12 H66 N21 O24 Ru3 -","3","0.0833333","TA0002","Figgis, B. N.; Sobolev, A. N.; Reynolds, P. A.","Phase Transitions and Structures at 10, 92 and 293 K in Eight Trigonal Double Salts <i>M</i>^I^[<i>M</i>^III^(NH~3~)~6~](ClO~4~)~2~<i>X</i>~2~","Acta Crystallographica Section B","1998","54","5","613","625","10.1107/S0108768198002328","","","0.71073","MoKα","","0.0194","0.0187","","","","0.0457","","","","","","1.169","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2003154","7.027","0.001","7.027","0.001","27.57","0.004","90","","90","","120","","1179","0.3","293","2","293","2","","","","","","","","6","R -3 m :H","-R 3 2""","166","","","","- Cl4 H18 K N6 O8 Ru -","- Cl4 H18 K N6 O8 Ru -","- Cl12 H54 K3 N18 O24 Ru3 -","3","0.0833333","TA0002","Figgis, B. N.; Sobolev, A. N.; Reynolds, P. A.","Phase Transitions and Structures at 10, 92 and 293 K in Eight Trigonal Double Salts <i>M</i>^I^[<i>M</i>^III^(NH~3~)~6~](ClO~4~)~2~<i>X</i>~2~","Acta Crystallographica Section B","1998","54","5","613","625","10.1107/S0108768198002328","","","0.71073","MoKα","","0.0166","0.0157","","","","0.0407","","","","","","1.241","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2003155","6.965","0.002","6.965","0.002","27.333","0.009","90","","90","","120","","1148.3","0.6","92","2","92","2","","","","","","","","6","R -3 m :H","-R 3 2""","166","","","","- Cl4 H18 K N6 O8 Ru -","- Cl4 H18 K N6 O8 Ru -","- Cl12 H54 K3 N18 O24 Ru3 -","3","0.0833333","TA0002","Figgis, B. N.; Sobolev, A. N.; Reynolds, P. A.","Phase Transitions and Structures at 10, 92 and 293 K in Eight Trigonal Double Salts <i>M</i>^I^[<i>M</i>^III^(NH~3~)~6~](ClO~4~)~2~<i>X</i>~2~","Acta Crystallographica Section B","1998","54","5","613","625","10.1107/S0108768198002328","","","0.71073","MoKα","","0.016","0.0149","","","","0.0425","","","","","","1.202","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2003156","7.1392","0.0006","7.1392","0.0006","27.599","0.004","90","","90","","120","","1218.2","0.2","293","2","293","2","","","","","","","","6","R -3 m :H","-R 3 2""","166","","","","- Cl4 H18 N6 O8 Rb Ru -","- Cl4 H18 N6 O8 Rb Ru -","- Cl12 H54 N18 O24 Rb3 Ru3 -","3","0.0833333","TA0002","Figgis, B. N.; Sobolev, A. N.; Reynolds, P. A.","Phase Transitions and Structures at 10, 92 and 293 K in Eight Trigonal Double Salts <i>M</i>^I^[<i>M</i>^III^(NH~3~)~6~](ClO~4~)~2~<i>X</i>~2~","Acta Crystallographica Section B","1998","54","5","613","625","10.1107/S0108768198002328","","","0.71073","MoKα","","0.0151","0.0148","","0.041","0.0408","","","","1.095","1.1","1.1","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2003157","7.104","0.001","7.104","0.001","27.408","0.007","90","","90","","120","","1197.9","0.4","92","2","92","2","","","","","","","","6","R -3 :H","-R 3","148","","","","- Cl4 H18 N6 O8 Rb Ru -","- Cl4 H18 N6 O8 Rb Ru -","- Cl12 H54 N18 O24 Rb3 Ru3 -","3","0.166667","TA0002","Figgis, B. N.; Sobolev, A. N.; Reynolds, P. A.","Phase Transitions and Structures at 10, 92 and 293 K in Eight Trigonal Double Salts <i>M</i>^I^[<i>M</i>^III^(NH~3~)~6~](ClO~4~)~2~<i>X</i>~2~","Acta Crystallographica Section B","1998","54","5","613","625","10.1107/S0108768198002328","","","0.71073","MoKα","","0.0271","0.0245","","","","0.0592","","","","","","1.068","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2003158","7.09","0.001","7.09","0.001","27.351","0.005","90","","90","","120","","1190.7","0.3","9.5","0.3","10","2","","","","","","","","6","R -3 :H","-R 3","148","","","","- Cl4 H18 N6 O8 Rb Ru -","- Cl4 H18 N6 O8 Rb Ru -","- Cl12 H54 N18 O24 Rb3 Ru3 -","3","0.166667","TA0002","Figgis, B. N.; Sobolev, A. N.; Reynolds, P. A.","Phase Transitions and Structures at 10, 92 and 293 K in Eight Trigonal Double Salts <i>M</i>^I^[<i>M</i>^III^(NH~3~)~6~](ClO~4~)~2~<i>X</i>~2~","Acta Crystallographica Section B","1998","54","5","613","625","10.1107/S0108768198002328","","","0.71073","MoKα","","0.0268","0.0198","","","","0.0511","","","","","","1.05","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2003159","7.311","0.001","7.311","0.001","27.513","0.004","90","","90","","120","","1273.6","0.3","293","2","293","2","","","","","","","","6","R -3 m :H","-R 3 2""","166","","","","- Cl4 Cs H18 N6 O8 Ru -","- Cl4 Cs H18 N6 O8 Ru -","- Cl12 Cs3 H54 N18 O24 Ru3 -","3","0.0833333","TA0002","Figgis, B. N.; Sobolev, A. N.; Reynolds, P. A.","Phase Transitions and Structures at 10, 92 and 293 K in Eight Trigonal Double Salts <i>M</i>^I^[<i>M</i>^III^(NH~3~)~6~](ClO~4~)~2~<i>X</i>~2~","Acta Crystallographica Section B","1998","54","5","613","625","10.1107/S0108768198002328","","","0.71073","MoKα","","0.0169","0.016","","","","0.0419","","","","","","1.148","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2003160","7.29","0.001","7.29","0.001","27.282","0.006","90","","90","","120","","1255.6","0.4","92","2","92","2","","","","","","","","6","R -3 :H","-R 3","148","","","","- Cl4 Cs H18 N6 O8 Ru -","- Cl4 Cs H18 N6 O8 Ru -","- Cl12 Cs3 H54 N18 O24 Ru3 -","3","0.166667","TA0002","Figgis, B. N.; Sobolev, A. N.; Reynolds, P. A.","Phase Transitions and Structures at 10, 92 and 293 K in Eight Trigonal Double Salts <i>M</i>^I^[<i>M</i>^III^(NH~3~)~6~](ClO~4~)~2~<i>X</i>~2~","Acta Crystallographica Section B","1998","54","5","613","625","10.1107/S0108768198002328","","","0.71073","MoKα","","0.0117","0.0114","","","","0.0299","","","","","","1.116","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2003161","7.323","0.001","7.323","0.001","27.599","0.008","90","","90","","120","","1281.7","0.4","293","2","293","2","","","","","","","","6","R -3 m :H","-R 3 2""","166","","","","- Cl4 Cr Cs H18 N6 O8 -","- Cl4 Cr Cs H18 N6 O8 -","- Cl12 Cr3 Cs3 H54 N18 O24 -","3","0.0833333","TA0002","Figgis, B. N.; Sobolev, A. N.; Reynolds, P. A.","Phase Transitions and Structures at 10, 92 and 293 K in Eight Trigonal Double Salts <i>M</i>^I^[<i>M</i>^III^(NH~3~)~6~](ClO~4~)~2~<i>X</i>~2~","Acta Crystallographica Section B","1998","54","5","613","625","10.1107/S0108768198002328","","","0.71073","MoKα","","0.0249","0.0236","","","","0.067","","","","","","1.177","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2003162","7.294","0.001","7.294","0.001","27.311","0.006","90","","90","","120","","1258.3","0.4","10","2","10","2","","","","","","","","6","R -3 :H","-R 3","148","","","","- Cl4 Cr Cs H18 N6 O8 -","- Cl4 Cr Cs H18 N6 O8 -","- Cl12 Cr3 Cs3 H54 N18 O24 -","3","0.166667","TA0002","Figgis, B. N.; Sobolev, A. N.; Reynolds, P. A.","Phase Transitions and Structures at 10, 92 and 293 K in Eight Trigonal Double Salts <i>M</i>^I^[<i>M</i>^III^(NH~3~)~6~](ClO~4~)~2~<i>X</i>~2~","Acta Crystallographica Section B","1998","54","5","613","625","10.1107/S0108768198002328","","","0.71073","MoKα","","0.016","0.0146","","","","0.0436","","","","","","1.112","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2003163","7.413","0.001","7.413","0.001","27.78","0.007","90","","90","","120","","1322.1","0.4","293","2","293","2","","","","","","","","7","R -3 m :H","-R 3 2""","166","","","","- Br2 Cl2 Cr Cs H18 N6 O8 -","- Br2 Cl2 Cr Cs H18 N6 O8 -","- Br6 Cl6 Cr3 Cs3 H54 N18 O24 -","3","0.0833333","TA0002","Figgis, B. N.; Sobolev, A. N.; Reynolds, P. A.","Phase Transitions and Structures at 10, 92 and 293 K in Eight Trigonal Double Salts <i>M</i>^I^[<i>M</i>^III^(NH~3~)~6~](ClO~4~)~2~<i>X</i>~2~","Acta Crystallographica Section B","1998","54","5","613","625","10.1107/S0108768198002328","","","0.71073","MoKα","","0.0155","0.015","","","","0.0396","","","","","","1.13","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2003164","7.369","0.001","7.369","0.001","27.578","0.005","90","","90","","120","","1296.9","0.3","10","2","10","2","","","","","","","","7","R -3 :H","-R 3","148","","","","- Br2 Cl2 Cr Cs H18 N6 O8 -","- Br2 Cl2 Cr Cs H18 N6 O8 -","- Br6 Cl6 Cr3 Cs3 H54 N18 O24 -","3","0.166667","TA0002","Figgis, B. N.; Sobolev, A. N.; Reynolds, P. A.","Phase Transitions and Structures at 10, 92 and 293 K in Eight Trigonal Double Salts <i>M</i>^I^[<i>M</i>^III^(NH~3~)~6~](ClO~4~)~2~<i>X</i>~2~","Acta Crystallographica Section B","1998","54","5","613","625","10.1107/S0108768198002328","","","0.71073","MoKα","","0.0098","0.0098","","","","0.024","","","","","","1.156","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2003165","10.191","0.005","17.678","0.008","17.754","0.009","90","","99.42","0.02","90","","3155","3","295","2","295","2","","","","","","","","6","C 1 2/c 1","-C 2yc","15","","","","- C22 H48 Cl2 N6 O8 Zn -","- C44 H104.32 Cl4.002 N12 O17.22 Zn2 -","- C176 H417.28 Cl16.008 N48 O68.88 Zn8 -","4","0.5","TA0004","Haller, Kenneth J.; Rae, A. David; Bygott, Alexia M. T.; Hockless, David C. R.; Ralph, Stephen F.; Geue, Rodney J.; Sargeson, Alan M.","Four-component intergrowth structures of the metal-ion cage complexes <i>fac</i>-(1,5,9,13,20-pentamethyl-3,7,11,15,18,22-hexaazabicyclo[7.7.7]tricosane)<i>M</i>^II^ diperchlorate hydrate, [<i>M</i>(C~22~H~48~N~6~)](ClO~4~)~2~.<i>x</i>H~2~O, <i>M</i> = Ni, Zn","Acta Crystallographica Section B","1999","55","3","380","388","10.1107/S0108768198012968","","","1.5418","CuKα","","0.069","0.054","","0.09","0.083","","","","1.73","1.78","1.78","","","","","has coordinates,has Fobs","176759","2020-10-21","18:00:00",""
"2003166","10.177","0.001","17.648","0.002","17.605","0.002","90","","99.7","0.01","90","","3116.7","0.6","295","2","295","2","","","","","","","","6","C 1 2/c 1","-C 2yc","15","","","","- C22 H48 Cl2 N6 Ni O8 -","- C26.62 H58.08 Cl2.42 N7.26 Ni1.21 O10.292 -","- C106.48 H232.32 Cl9.68 N29.04 Ni4.84 O41.168 -","4","0.5","TA0004","Haller, Kenneth J.; Rae, A. David; Bygott, Alexia M. T.; Hockless, David C. R.; Ralph, Stephen F.; Geue, Rodney J.; Sargeson, Alan M.","Four-component intergrowth structures of the metal-ion cage complexes <i>fac</i>-(1,5,9,13,20-pentamethyl-3,7,11,15,18,22-hexaazabicyclo[7.7.7]tricosane)<i>M</i>^II^ diperchlorate hydrate, [<i>M</i>(C~22~H~48~N~6~)](ClO~4~)~2~.<i>x</i>H~2~O, <i>M</i> = Ni, Zn","Acta Crystallographica Section B","1999","55","3","380","388","10.1107/S0108768198012968","","","1.5418","CuKα","","0.133","0.074","","0.137","0.121","","","","1.91","2.55","2.55","","","","","has coordinates,has Fobs","176435","2020-10-21","18:00:00",""
"2003173","36.394","0.001","7.3674","0.0005","31.006","0.002","90","","90","","90","","8313.6","0.8","293","","293","","","","","","","","","4","F d d d :2","-F 2uv 2vw","70","","calcium_zirconium_tantalum_oxide","","- Ca7 O36 Ta6 Zr7 -","- Ca6.98667 O36 Ta5.94667 Zr7.06667 -","- Ca83.84 O432 Ta71.36 Zr84.8 -","12","0.375","BR0081","Schmid, Siegbert; Thompson, John G.; Withers, Ray L.; Ling, Christopher D.; Ishizawa, Nobuo; Kishimoto, Shunji","The crystal structure of Ca~7~Zr~7~Ta~6~O~36~ refined using synchrotron-radiation data","Acta Crystallographica Section B","1999","55","3","313","320","10.1107/S0108768198014268","","","1.2682","xray","","0.047","0.031","","0.038","0.034","","","","1.379","1.508","1.508","","","","","has coordinates","176759","2020-10-21","18:00:00",""
"2017772","8.224","0.004","8.224","0.004","5.126","0.001","90","","90","","120","","300.2","0.2","300","2","300","2","","","","","","","","4","P 3 2 1","P 3 2""","150","Langatate","","","- Ga5.61 La3 O14 Ta0.41 -","- Ga5.61 La3 O14 Ta0.41 -","- Ga5.61 La3 O14 Ta0.41 -","1","0.166667","BP5031","Chitra, R.; Choudhury, R. R.","Single-crystal neutron diffraction investigation on crystals belonging to the langasite family: a comparative study","Acta Crystallographica Section B","2010","66","5","497","502","10.1107/S0108768110031459","","neutron","0.995","neutron","","0.0446","0.0427","","","0.1298","0.135","","","","","","1.173","","","","has coordinates,has Fobs","176760","2020-10-21","18:00:00",""
"2017773","8.195","0.007","8.195","0.007","5.118","0.001","90","","90","","120","","297.7","0.4","300","2","300","2","","","","","","","","5","P 3 2 1","P 3 2""","150","Langatate","langtate","","- Ga5.34 La3 O14 Si0.36 Ta0.29 -","- Ga5.338 La3 O14 Si0.36 Ta0.288 -","- Ga5.338 La3 O14 Si0.36 Ta0.288 -","1","0.166667","BP5031","Chitra, R.; Choudhury, R. R.","Single-crystal neutron diffraction investigation on crystals belonging to the langasite family: a comparative study","Acta Crystallographica Section B","2010","66","5","497","502","10.1107/S0108768110031459","","neutron","0.995","neutron","","0.0472","0.0451","","","0.1304","0.1339","","","","","","1.136","","","","has coordinates,has Fobs","176760","2020-10-21","18:00:00",""
"2017774","8.256","0.005","8.256","0.005","5.141","0.002","90","","90","","120","","303.5","0.3","300","2","300","2","","","","","","","","5","P 3 2 1","P 3 2""","150","langtate","langtate","","- Ga5.48 La3 O14 Ta0.03 Zr0.5 -","- Ga5.481 La3 O14 Ta0.027 Zr0.498 -","- Ga5.481 La3 O14 Ta0.027 Zr0.498 -","1","0.166667","BP5031","Chitra, R.; Choudhury, R. R.","Single-crystal neutron diffraction investigation on crystals belonging to the langasite family: a comparative study","Acta Crystallographica Section B","2010","66","5","497","502","10.1107/S0108768110031459","","neutron","0.995","neutron","","0.0284","0.0269","","","0.069","0.0707","","","","","","1.135","","","","has coordinates,has Fobs","176435","2020-10-21","18:00:00",""
"2017775","11.624","0.002","16.748","0.003","24.018","0.005","90","","90","","90","","4675.8","1.5","100","","100","","","","","","","","","4","P 21 21 21","P 2ac 2ab","19","","","","- C41 H77.77 N2 O15.88 -","- C41 H77.768 N2 O15.884 -","- C164 H311.072 N8 O63.536 -","4","1","GW5005","Holstein, J. J.; Luger, P.; Kalinowski, R.; Mebs, S.; Paulman, C.; Dittrich, B.","Validation of experimental charge densities: refinement of the macrolide antibiotic roxithromycin","Acta Crystallographica Section B","2010","66","5","568","577","10.1107/S0108768110026480","","","0.56","synchrotron","","0.0226","0.0201","","","","0.0168","","","","","","3.5901","","","","has coordinates,has Fobs","176432","2020-10-21","18:00:00",""
"2017776","3.865","0.001","19.424","0.002","10.113","0.001","90","","92.56","0.01","90","","758.5","0.2","293","2","293","2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","Pigment Red 168, alpha-phase","4,10-Dibromo-anthanthrone, alpha-phase","","- C22 H8 Br2 O2 -","- C22 H8 Br2 O2 -","- C44 H16 Br4 O4 -","2","0.5","OG5041","Schmidt, Martin U.; Paulus, Erich F.; Rademacher, Nadine; Day, Graeme M.","Experimental and predicted crystal structures of Pigment Red 168 and other dihalogenated anthanthrones","Acta Crystallographica Section B","2010","66","5","515","526","10.1107/S0108768110028247","","","0.7107","MoKα","","0.0535","0.0435","","","0.1123","0.1181","","","","","","1.036","","","","has coordinates","176760","2020-10-21","18:00:00",""
"2017777","4.202","0.001","20.956","0.004","9.276","0.002","90","","100.63","0.03","90","","802.8","0.3","293","2","293","2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","4,10-diiodo-anthanthrone","","- C22 H8 I2 O2 -","- C22 H8 I2 O2 -","- C44 H16 I4 O4 -","2","0.5","OG5041","Schmidt, Martin U.; Paulus, Erich F.; Rademacher, Nadine; Day, Graeme M.","Experimental and predicted crystal structures of Pigment Red 168 and other dihalogenated anthanthrones","Acta Crystallographica Section B","2010","66","5","515","526","10.1107/S0108768110028247","","","0.71072","MoKα","","0.0772","0.0417","","","0.0871","0.0988","","","","","","0.978","","","","has coordinates","176760","2020-10-21","18:00:00",""
"2017778","3.795","0.001","9.527","0.001","10.662","0.001","105.78","0.01","93.27","0.01","95.26","0.01","368.04","0.11","293","2","293","2","","","","","","","","4","P -1","-P 1","2","","4,10-Dichloro-anthanthrone","","- C22 H8 Cl2 O2 -","- C22 H8 Cl2 O2 -","- C22 H8 Cl2 O2 -","1","0.5","OG5041","Schmidt, Martin U.; Paulus, Erich F.; Rademacher, Nadine; Day, Graeme M.","Experimental and predicted crystal structures of Pigment Red 168 and other dihalogenated anthanthrones","Acta Crystallographica Section B","2010","66","5","515","526","10.1107/S0108768110028247","","","0.71072","MoKα","","0.1495","0.071","","","0.1484","0.1776","","","","","","0.934","","","","has coordinates","176760","2020-10-21","18:00:00",""
"2017779","9.697","0.001","12.2426","0.0012","13.9365","0.0014","87.182","0.002","81.257","0.002","82.062","0.002","1618.9","0.3","293","2","293","2","","","","","","","","3","P -1","-P 1","2","","3,6,9,17,20,23-hexa-azapentacyclo(23.3.1.1^11,15^.0^2,6^.0^16,20^)triaconta-1 (29),9,11,13,15(30),23,25,27-octaene","","- C24 H30 N6 -","- C24 H30 N6 -","- C72 H90 N18 -","3","1.5","PS5007","Lo Presti, Leonardo; Soave, Raffaella; Longhi, Mariangela; Ortoleva, Emanuele","Conformational polymorphism in a Schiff-base macrocyclic organic ligand: an experimental and theoretical study","Acta Crystallographica Section B","2010","66","5","527","543","10.1107/S0108768110029514","","","0.71073","MoKα","","0.1391","0.0535","","","0.1138","0.1476","","","","","","1.01","","","","has coordinates","176432","2020-10-21","18:00:00",""
"2017780","9.8236","0.0003","9.9337","0.0003","12.1088","0.0004","92.421","0.003","98.77","0.003","107.011","0.003","1112","0.06","293","2","293","2","","","","","","","","3","P -1","-P 1","2","","3,6,9,17,20,23-hexa-azapentacyclo(23.3.1.1^11,15^.0^2,6^.0^16,20^)triaconta -1(29),9,11,13,15(30),23,25,27-octaene","","- C24 H30 N6 -","- C24 H30 N6 -","- C48 H60 N12 -","2","1","PS5007","Lo Presti, Leonardo; Soave, Raffaella; Longhi, Mariangela; Ortoleva, Emanuele","Conformational polymorphism in a Schiff-base macrocyclic organic ligand: an experimental and theoretical study","Acta Crystallographica Section B","2010","66","5","527","543","10.1107/S0108768110029514","","","0.71073","MoKα","","0.0944","0.0434","","","0.1019","0.126","","","","","","0.947","","","","has coordinates","176432","2020-10-21","18:00:00",""
"2017781","12.2369","0.0014","12.5634","0.0013","13.0094","0.0014","87.378","0.003","68.153","0.003","79.441","0.003","1824.4","0.3","293","2","293","2","","","","","","","","4","P -1","-P 1","2","","'3,6,9,17,20,23-hexa-azapentacyclo(23.3.1.1^11,15^.0^2,6^.0^16,20^)triaconta -1(29),9,11,13,15(30),23,25,27-octaene","","- C76 H96 N20 O0.68 -","- C76 H96 N20 O0.684 -","- C76 H96 N20 O0.684 -","1","0.5","PS5007","Lo Presti, Leonardo; Soave, Raffaella; Longhi, Mariangela; Ortoleva, Emanuele","Conformational polymorphism in a Schiff-base macrocyclic organic ligand: an experimental and theoretical study","Acta Crystallographica Section B","2010","66","5","527","543","10.1107/S0108768110029514","","","0.71073","MoKα","","0.2135","0.0563","","","0.1069","0.1541","","","","","","0.869","","","","has coordinates","176432","2020-10-21","18:00:00",""
"2017782","8.977","0.007","9.186","0.007","10.003","0.007","90","","90","","90","","824.9","1.1","85","2","85","2","","","","","","","","5","P b c a","-P 2ac 2ab","61","","aminomethylphosphonic acid","","- C H6 N O3 P -","- C H6 N O3 P -","- C8 H48 N8 O24 P8 -","8","1","SO5036","Janicki, Rafał; Starynowicz, Przemysław","Charge density distribution in aminomethylphosphonic acid","Acta Crystallographica Section B","2010","66","5","559","567","10.1107/S0108768110026091","","","0.71073","MoKα","","0.0308","0.0217","","","0.0452","0.0463","","","","","","2","","","","has coordinates","201957","2020-10-21","18:00:00",""
"2017783","8.43502","0.00005","13.97075","0.00006","16.67516","0.00007","90","","103.563","0.0005","90","","1910.26","0.017","100","2","100","2","","","","","","","","5","P 1 21/n 1","-P 2yn","14","","","","- C19 H35 Cl P Rh -","- C19 H35 Cl P Rh -","- C76 H140 Cl4 P4 Rh4 -","4","1","SO5039","Sparkes, Hazel A.; Chaplin, Adrian B.; Weller, Andrew S.; Howard, Judith A. K.","Bond catastrophes in rhodium complexes: experimental charge-density studies of [Rh(C~7~H~8~)(P^<i>t^</i>Bu~3~)Cl] and [Rh(C~7~H~8~)(PCy~3~)Cl]","Acta Crystallographica Section B","2010","66","5","503","514","10.1107/S0108768110031496","","","0.71073","MoKα","","0.019","0.012","","","","0.011","0.016","","","","","1.298","","","","has coordinates,has Fobs","176760","2020-10-21","18:00:00",""
"2017784","10.21309","0.00007","15.82275","0.00008","14.64123","0.00008","90","","97.7784","0.0006","90","","2344.24","0.02","100","2","100","2","","","","","","","","5","P 1 21/n 1","-P 2yn","14","","","","- C25 H41 Cl P Rh -","- C25 H41 Cl P Rh -","- C100 H164 Cl4 P4 Rh4 -","4","1","SO5039","Sparkes, Hazel A.; Chaplin, Adrian B.; Weller, Andrew S.; Howard, Judith A. K.","Bond catastrophes in rhodium complexes: experimental charge-density studies of [Rh(C~7~H~8~)(P^<i>t^</i>Bu~3~)Cl] and [Rh(C~7~H~8~)(PCy~3~)Cl]","Acta Crystallographica Section B","2010","66","5","503","514","10.1107/S0108768110031496","","","0.71073","MoKα","","0.028","0.016","","","","0.013","0.02","","","","","1.229","","","","has coordinates,has Fobs","176760","2020-10-21","18:00:00",""
"2019793","9.4272","0.0002","7.0774","0.0002","18.2519","0.0004","90","","90","","90","","1217.77","0.05","293","","293","","","","","","","","","5","P c a 21","P 2c -2ac","29","","","","- C11 H16 Cl N O2 -","- C11 H16 Cl N O2 -","- C44 H64 Cl4 N4 O8 -","4","1","","Connor, Lauren E.; Delori, Amit; Hutchison, Ian B.; Nic Daeid, Niamh; Sutcliffe, Oliver B.; Oswald, Iain D. H.","The ecstasy and the agony; compression studies of 3,4-methylenedioxymethamphetamine (MDMA)","Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials","2015","71","1","","","10.1107/S2052520614026389","","","0.71073","MoKα","","0.0277","0.0274","","0.0801","0.0787","0.0801","","","","","","1.0067","","","","has coordinates,has disorder,has Fobs","176760","2020-10-21","18:00:00",""
"2019794","9.1478","0.0003","6.9826","0.0003","17.6799","0.0004","90","","90","","90","","1129.31","0.07","293","","293","","","","","","","","","5","P c a 21","P 2c -2ac","29","","","","- C11 H16 Cl N O2 -","- C11 H16 Cl N O2 -","- C44 H64 Cl4 N4 O8 -","4","1","","Connor, Lauren E.; Delori, Amit; Hutchison, Ian B.; Nic Daeid, Niamh; Sutcliffe, Oliver B.; Oswald, Iain D. H.","The ecstasy and the agony; compression studies of 3,4-methylenedioxymethamphetamine (MDMA)","Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials","2015","71","1","","","10.1107/S2052520614026389","","","0.71073","MoKα","","0.0371","0.0352","","0.081","0.0797","0.081","","","","","","1.0429","","","","has coordinates,has disorder,has Fobs","176760","2020-10-21","18:00:00",""
"2019795","8.8661","0.0005","6.9379","0.0004","17.12","0.003","90","","90","","90","","1053.1","0.2","293","","293","","","","","","","","","5","P c a 21","P 2c -2ac","29","","","","- C11 H16 Cl N O2 -","- C11 H16 Cl N O2 -","- C44 H64 Cl4 N4 O8 -","4","1","","Connor, Lauren E.; Delori, Amit; Hutchison, Ian B.; Nic Daeid, Niamh; Sutcliffe, Oliver B.; Oswald, Iain D. H.","The ecstasy and the agony; compression studies of 3,4-methylenedioxymethamphetamine (MDMA)","Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials","2015","71","1","","","10.1107/S2052520614026389","","","0.71073","MoKα","","0.033","0.0308","","0.0708","0.07","0.0708","","","","","","1.0252","","","","has coordinates,has disorder,has Fobs","176760","2020-10-21","18:00:00",""
"2019796","8.4895","0.0002","6.8759","0.0002","16.6225","0.0014","90","","90","","90","","970.3","0.09","293","","293","","","","","","","","","5","P c a 21","P 2c -2ac","29","","","","- C11 H16 Cl N O2 -","- C11 H16 Cl N O2 -","- C44 H64 Cl4 N4 O8 -","4","1","","Connor, Lauren E.; Delori, Amit; Hutchison, Ian B.; Nic Daeid, Niamh; Sutcliffe, Oliver B.; Oswald, Iain D. H.","The ecstasy and the agony; compression studies of 3,4-methylenedioxymethamphetamine (MDMA)","Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials","2015","71","1","","","10.1107/S2052520614026389","","","0.71073","MoKα","","0.0294","0.0269","","0.0623","0.0613","0.0623","","","","","","0.9648","","","","has coordinates,has disorder,has Fobs","176760","2020-10-21","18:00:00",""
"2019797","8.4043","0.0002","6.8578","0.0002","16.5271","0.0012","90","","90","","90","","952.54","0.08","293","","293","","","","","","","","","5","P c a 21","P 2c -2ac","29","","","","- C11 H16 Cl N O2 -","- C11 H16 Cl N O2 -","- C44 H64 Cl4 N4 O8 -","4","1","","Connor, Lauren E.; Delori, Amit; Hutchison, Ian B.; Nic Daeid, Niamh; Sutcliffe, Oliver B.; Oswald, Iain D. H.","The ecstasy and the agony; compression studies of 3,4-methylenedioxymethamphetamine (MDMA)","Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials","2015","71","1","","","10.1107/S2052520614026389","","","0.71073","MoKα","","0.0241","0.0216","","0.0546","0.0534","0.0546","","","","","","1.0195","","","","has coordinates,has disorder,has Fobs","176760","2020-10-21","18:00:00",""
"2019798","8.3242","0.0004","6.8403","0.0003","16.447","0.002","90","","90","","90","","936.49","0.13","293","","293","","","","","","","","","5","P c a 21","P 2c -2ac","29","","","","- C11 H16 Cl N O2 -","- C11 H16 Cl N O2 -","- C44 H64 Cl4 N4 O8 -","4","1","","Connor, Lauren E.; Delori, Amit; Hutchison, Ian B.; Nic Daeid, Niamh; Sutcliffe, Oliver B.; Oswald, Iain D. H.","The ecstasy and the agony; compression studies of 3,4-methylenedioxymethamphetamine (MDMA)","Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials","2015","71","1","","","10.1107/S2052520614026389","","","0.71073","MoKα","","0.0294","0.0255","","0.0583","0.0573","0.0583","","","","","","1.0191","","","","has coordinates,has disorder,has Fobs","176760","2020-10-21","18:00:00",""
"2019799","8.3325","0.0008","6.814","0.002","16.4416","0.0016","90","","90","","90","","933.5","0.3","293","","293","","","","","","","","","5","P c a 21","P 2c -2ac","29","","","","- C11 H16 Cl N O2 -","- C11 H16 Cl N O2 -","- C44 H64 Cl4 N4 O8 -","4","1","","Connor, Lauren E.; Delori, Amit; Hutchison, Ian B.; Nic Daeid, Niamh; Sutcliffe, Oliver B.; Oswald, Iain D. H.","The ecstasy and the agony; compression studies of 3,4-methylenedioxymethamphetamine (MDMA)","Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials","2015","71","1","","","10.1107/S2052520614026389","","","0.71073","MoKα","","0.0474","0.0426","","0.1062","0.1045","0.1062","","","","","","1.008","","","","has coordinates,has disorder,has Fobs","176760","2020-10-21","18:00:00",""
"2019910","12.0229","0.0002","12.1092","0.0003","13.2095","0.0002","98.921","0.001","115.403","0.001","108.241","0.001","1553.23","0.06","296","2","296","2","","","","","","","","5","P -1","-P 1","2","","2-amino-4,6-dimethyl pyrimidin-1-ium thiobarbiturate trihydrate","","- C10 H19 N5 O5 S -","- C10 H19 N5 O5 S -","- C40 H76 N20 O20 S4 -","4","2","ZB5044","Gomathi, Sundaramoorthy; Nirmalram, Jeyaraman Selvaraj; Muthiah, Packianathan Thomas","Hydrogen bonding patterns in salts of derivatives of aminopyrimidine and thiobarbituric acid","Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials","2015","71","2","","","10.1107/S2052520615001729","","","0.71073","MoKα","","0.0755","0.0474","","","0.1308","0.1476","","","","","","1.03","","","","has coordinates,has Fobs","176760","2020-10-21","18:00:00",""
"2019911","10.2941","0.0005","10.9564","0.0004","14.3656","0.0006","77.876","0.002","86.712","0.003","75.243","0.002","1531.84","0.11","296","2","296","2","","","","","","","","5","P -1","-P 1","2","","2-amino-4,6-dimethoxy pyrimidin-1-ium thiobarbiturate dihydrate","","- C10 H16 N5 O5.75 S -","- C10 H16 N5 O5.75 S -","- C40 H64 N20 O23 S4 -","4","2","ZB5044","Gomathi, Sundaramoorthy; Nirmalram, Jeyaraman Selvaraj; Muthiah, Packianathan Thomas","Hydrogen bonding patterns in salts of derivatives of aminopyrimidine and thiobarbituric acid","Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials","2015","71","2","","","10.1107/S2052520615001729","","","0.71073","MoKα","","0.0663","0.0448","","","0.121","0.1385","","","","","","1.031","","","","has coordinates,has Fobs","196234","2020-10-21","18:00:00",""
"2019912","7.8329","0.0001","15.2433","0.0002","17.7173","0.0002","90","","101.925","0.001","90","","2069.78","0.05","293","2","293","2","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","2,4-diamino-5-(3,4,5-trimethoxybenzyl) pyrimidine thiobarbiturate","","- C18 H22 N6 O5 S -","- C18 H22 N6 O5 S -","- C72 H88 N24 O20 S4 -","4","1","ZB5044","Gomathi, Sundaramoorthy; Nirmalram, Jeyaraman Selvaraj; Muthiah, Packianathan Thomas","Hydrogen bonding patterns in salts of derivatives of aminopyrimidine and thiobarbituric acid","Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials","2015","71","2","","","10.1107/S2052520615001729","","","0.71073","MoKα","","0.058","0.0436","","","0.1234","0.1343","","","","","","1.036","","","","has coordinates,has Fobs","176760","2020-10-21","18:00:00",""
"2020509","13.966","0.005","12.991","0.004","11.225","0.004","90","","100.931","0.016","90","","1999.6","1.2","150","2","150","2","","","","","","","","4","P 1 c 1","P -2yc","7","","","","- C22 H23 N3 O4 -","- C22 H23 N3 O4 -","- C88 H92 N12 O16 -","4","2","ZB5050","Sanphui, Palash; Rajput, Lalit; Gopi, Shanmukha Prasad; Desiraju, Gautam R.","New multi-component solid forms of anti-cancer drug Erlotinib: role of auxiliary interactions in determining a preferred conformation","Acta Crystallographica Section B","2016","72","3","291","300","10.1107/S2052520616003607","","","0.71073","MoKα","","0.1001","0.0898","","","0.2193","0.2349","","","","","","1.064","","","","has coordinates,has Fobs","183629","2020-10-21","18:00:00",""
"2020510","14.2922","0.0018","27.5","0.003","7.0784","0.0007","90","","90.467","0.007","90","","2782","0.5","150","2","150","2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","","","- C28 H33 N3 O8 -","- C28 H33 N3 O8 -","- C112 H132 N12 O32 -","4","1","","Sanphui, Palash; Rajput, Lalit; Gopi, Shanmukha Prasad; Desiraju, Gautam R.","New multi-component solid forms of anti-cancer drug Erlotinib: role of auxiliary interactions in determining a preferred conformation","Acta Crystallographica Section B","2016","72","3","291","300","10.1107/S2052520616003607","","","0.71073","MoKα","","0.0911","0.0681","","","0.1819","0.2139","","","","","","1.213","","","","has coordinates,has Fobs","183629","2020-10-21","18:00:00",""
"2020511","7.916","0.01","14.012","0.015","14.349","0.014","61.73","0.03","79.64","0.06","86.58","0.06","1378","3","150","2","150","2","","","","","","","","4","P -1","-P 1","2","","","","- C27 H33 N3 O9 -","- C27 H33 N3 O9 -","- C54 H66 N6 O18 -","2","1","","Sanphui, Palash; Rajput, Lalit; Gopi, Shanmukha Prasad; Desiraju, Gautam R.","New multi-component solid forms of anti-cancer drug Erlotinib: role of auxiliary interactions in determining a preferred conformation","Acta Crystallographica Section B","2016","72","3","291","300","10.1107/S2052520616003607","","","0.71073","MoKα","","0.1029","0.0671","","","0.1586","0.1967","","","","","","1.129","","","","has coordinates,has Fobs","183629","2020-10-21","18:00:00",""
"2020512","13.4269","0.0016","24.169","0.003","8.0606","0.0008","90","","92.41","0.005","90","","2613.5","0.5","150","2","150","2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","","","- C26 H31 N3 O9 -","- C26 H31 N3 O9 -","- C104 H124 N12 O36 -","4","1","","Sanphui, Palash; Rajput, Lalit; Gopi, Shanmukha Prasad; Desiraju, Gautam R.","New multi-component solid forms of anti-cancer drug Erlotinib: role of auxiliary interactions in determining a preferred conformation","Acta Crystallographica Section B","2016","72","3","291","300","10.1107/S2052520616003607","","","0.71073","MoKα","","0.092","0.0649","","","0.1628","0.2068","","","","","","0.967","","","","has coordinates,has Fobs","183629","2020-10-21","18:00:00",""
"2020513","21.6051","0.0016","23.7024","0.0018","8.9076","0.0006","90","","90","","90","","4561.5","0.6","150","2","150","2","","","","","","","","4","P c c n","-P 2ab 2ac","56","","","","- C23 H27 N5 O5 -","- C23 H27 N5 O5 -","- C184 H216 N40 O40 -","8","1","","Sanphui, Palash; Rajput, Lalit; Gopi, Shanmukha Prasad; Desiraju, Gautam R.","New multi-component solid forms of anti-cancer drug Erlotinib: role of auxiliary interactions in determining a preferred conformation","Acta Crystallographica Section B","2016","72","3","291","300","10.1107/S2052520616003607","","","0.71073","MoKα","","0.0685","0.0514","","","0.1404","0.169","","","","","","1.1","","","","has coordinates,has Fobs","183629","2020-10-21","18:00:00",""
"2020661","5.0535","0.0003","5.0535","0.0003","13.2229","0.0006","90","","90","","120","","292.44","0.03","293","2","293","2","","","","","","","","5","P 63/m c m","-P 6c 2","193","","","","- H0.5 K1.5 Mg2 O7 Si2 -","- K1.4712 Mg2 O7 Si2 -","- K2.9424 Mg4 O14 Si4 -","2","0.0833333","","Welch, M. D.; Bindi, L.; Petříček, V.; Plášil, J.","Vacancy pairing and superstructure in the high-pressure silicate K~1.5~Mg~2~Si~2~O~7~H~0.5~: a new potential host for potassium in the deep Earth","Acta Crystallographica Section B","2016","72","6","822","827","10.1107/S2052520616014049","","","0.71073","MoKα","","0.0296","0.0296","","","0.0827","0.0827","","","","","","1.451","","","","has coordinates","188932","2020-10-21","18:00:00",""
"2020662","8.7623","0.001","5.0703","0.0007","13.2505","0.0011","90","","90","","90","","588.69","0.12","293","","293","","","","","","","","","5","C m c m","-C 2c 2","63","","","","- H0 K1.5 Mg2 O7 Si2 -","- K1.5 Mg2 O7 Si2 -","- K6 Mg8 O28 Si8 -","4","0.25","","Welch, M. D.; Bindi, L.; Petříček, V.; Plášil, J.","Vacancy pairing and superstructure in the high-pressure silicate K~1.5~Mg~2~Si~2~O~7~H~0.5~: a new potential host for potassium in the deep Earth","Acta Crystallographica Section B","2016","72","6","822","827","10.1107/S2052520616014049","","x-ray","0.71069","MoKα","","0.146","0.0688","","","0.0826","0.1068","","","","2","2","1.59","","","","has coordinates","188932","2020-10-21","18:00:00",""
"2020711","9.3964","0.0001","9.3964","0.0001","9.3964","0.0001","90","","90","","90","","829.63","0.015","296","2","296","2","","","","","","","","4","F m -3 m","-F 4 2 3","225","ammonium hexafluoroaluminate","ammonium heptafluorohafnate","","- F7 H12 Hf N3 -","- F6.9984 H11.9976 Hf N3 -","- F27.9936 H47.9904 Hf4 N12 -","4","0.0208333","","Udovenko, Anatoly A.; Karabtsov, Alexander A.; Laptash, Natalia M.","Crystallographic features of ammonium fluoroelpasolites: dynamic orientational disorder in crystals of (NH~4~)~3~HfF~7~ and (NH~4~)~3~Ti(O~2~)F~5~","Acta Crystallographica Section B","2017","73","1","1","9","10.1107/S2052520616017534","","","0.71073","MoKα","","0.009","0.009","","","0.0187","0.0187","","","","","","1.193","","","","has coordinates,has Fobs","191417","2020-10-21","18:00:00",""
"2020712","9.2327","0.0001","9.2327","0.0001","9.2327","0.0001","90","","90","","90","","787.021","0.015","296","2","296","2","","","","","","","","5","F m -3 m","-F 4 2 3","225","pentafluorooxotitanium","pentafluorooxotitanium","","- F5 H12 N3 O2 Ti -","- F4.9992 H11.9976 N3 O1.9992 Ti -","- F19.9968 H47.9904 N12 O7.9968 Ti4 -","4","0.0208333","","Udovenko, Anatoly A.; Karabtsov, Alexander A.; Laptash, Natalia M.","Crystallographic features of ammonium fluoroelpasolites: dynamic orientational disorder in crystals of (NH~4~)~3~HfF~7~ and (NH~4~)~3~Ti(O~2~)F~5~","Acta Crystallographica Section B","2017","73","1","1","9","10.1107/S2052520616017534","","","0.71073","MoKα","","0.014","0.014","","","0.04","0.04","","","","","","1.032","","","","has coordinates,has Fobs","191417","2020-10-21","18:00:00",""
"2020744","9.7681","0.0007","10.5358","0.0007","10.574","0.0008","90","","114.134","0.004","90","","993.1","0.13","100","2","100","2","","","","","","","","5","P 1 21/n 1","-P 2yn","14","","","","- C12 H9 F N2 O -","- C12 H9 F N2 O -","- C48 H36 F4 N8 O4 -","4","1","AO5019","Sirohiwal, Abhishek; Hathwar, Venkatesha R.; Dey, Dhananjay; Regunathan, Roshni; Chopra, Deepak","Characterization of fluorine-centred `F...O' σ-hole interactions in the solid state","Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials","2017","73","2","","","10.1107/S2052520616017492","","","0.71073","MoKα","","0.0869","0.0564","","","0.1436","0.1609","","","","","","1.112","","","","has coordinates,has Fobs","194250","2020-10-21","18:00:00",""
"2020862","18.757","0.0005","18.757","0.0005","36.092","0.002","90","","90","","90","","12698.1","0.9","110","2","110","2","","","","","","","","5","P 42/m n m","-P 4n 2n","136","PCN-427","","","- C32 H22 Cu2 N0 O10 -","- C32 H22 Cu2 O10 -","- C256 H176 Cu16 O80 -","8","0.5","XW5001","Chen, Ying-Pin; Liu, Tian-Fu; Fordham, Stephen; Zhou, Hong-Cai","Crystal engineering on superpolyhedral building blocks in metal‒organic frameworks applied in gas adsorption","Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials","2015","71","6","613","610","10.1107/S205252061501584X","","","0.71073","MoKα","","0.1009","0.0705","","","0.1452","0.1579","","","","","","1.007","","","","has coordinates,has Fobs","200029","2020-10-21","18:00:00",""
"2020863","40.9779","0.0008","40.9779","0.0008","40.9779","0.0008","90","","90","","90","","68810","2","110","2","110","2","","","","","","","","5","F m -3 m","-F 4 2 3","225","PCN-426(Ni)","","","- C32 H22 N0 Ni3.17 O16 -","- C32 H22 Ni3.16667 O16 -","- C768 H528 Ni76 O384 -","24","0.125","","Chen, Ying-Pin; Liu, Tian-Fu; Fordham, Stephen; Zhou, Hong-Cai","Crystal engineering on superpolyhedral building blocks in metal‒organic frameworks applied in gas adsorption","Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials","2015","71","6","613","","10.1107/S205252061501584X","","","0.71073","MoKα","","0.1415","0.0908","","","0.2133","0.2392","","","","","","1.003","","","","has coordinates,has Fobs","200030","2020-10-21","18:00:00",""
"2020864","17.6373","0.0005","9.4076","0.0004","14.7798","0.0005","90","","118.396","0.002","90","","2157.27","0.14","295","2","295","2","","","","","","","","5","C 1 2/c 1","-C 2yc","15","","bis(1,2,3-trimethylpyridnium) tetrabromidocuprate(II)","","- C16 H24 Br4 Cu N2 -","- C16 H24 Br4 Cu N2 -","- C64 H96 Br16 Cu4 N8 -","4","0.5","OG5072","Kelley, Annette; Nalla, Sowjanya; Bond, Marcus R.","The square-planar to flattened-tetrahedral CuX42−(X= Cl, Br) structural phase transition in 1,2,6-trimethylpyridinium salts","Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials","2015","71","1","48","60","10.1107/S205252061402664X","","","0.71073","MoKα","","0.0544","0.028","","","0.0593","0.0645","","","","","","0.948","","","","has coordinates,has Fobs","200031","2020-10-21","18:00:00",""
"2020865","16.9587","0.0003","7.8858","0.0001","13.8774","0.0003","90","","90","","90","","1855.87","0.06","100","2","100","2","","","","","","","","5","P b c n","-P 2n 2ab","60","","bis(2,6-dimethylpyridinium) tetrachloridocuprate(II)","","- C14 H20 Cl4 Cu N2 -","- C14 H20 Cl4 Cu N2 -","- C56 H80 Cl16 Cu4 N8 -","4","0.5","OG5072","Kelley, Annette; Nalla, Sowjanya; Bond, Marcus R.","The square-planar to flattened-tetrahedral CuX42−(X= Cl, Br) structural phase transition in 1,2,6-trimethylpyridinium salts","Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials","2015","71","1","48","60","10.1107/S205252061402664X","","","0.71073","MoKα","","0.0454","0.0308","","","0.0716","0.0782","","","","","","1.082","","","","has coordinates,has Fobs","200032","2020-10-21","18:00:00",""
"2020866","14.551","0.0003","7.8249","0.0002","17.0624","0.0003","90","","97.54","0.001","90","","1925.93","0.07","100","2","100","2","","","","","","","","5","C 1 2/c 1","-C 2yc","15","","bis(2,6-dimethylpyridinium) tetrabromidocuprate(II)","","- C14 H20 Br4 Cu N2 -","- C14 H20 Br4 Cu N2 -","- C56 H80 Br16 Cu4 N8 -","4","0.5","OG5072","Kelley, Annette; Nalla, Sowjanya; Bond, Marcus R.","The square-planar to flattened-tetrahedral CuX42−(X= Cl, Br) structural phase transition in 1,2,6-trimethylpyridinium salts","Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials","2015","71","1","48","60","10.1107/S205252061402664X","","","0.71073","MoKα","","0.0689","0.0398","","","0.0865","0.0982","","","","","","1.048","","","","has coordinates,has Fobs","200033","2020-10-21","18:00:00",""
"2020867","14.6041","0.0003","7.9883","0.0002","17.1986","0.0003","90","","97.345","0.001","90","","1989.96","0.07","295","2","295","2","","","","","","","","5","C 1 2/c 1","-C 2yc","15","","bis(2,6-dimethylpyridinium) tetrabromidocuprate(II)","","- C14 H20 Br4 Cu N2 -","- C14 H20 Br4 Cu N2 -","- C56 H80 Br16 Cu4 N8 -","4","0.5","OG5072","Kelley, Annette; Nalla, Sowjanya; Bond, Marcus R.","The square-planar to flattened-tetrahedral CuX42−(X= Cl, Br) structural phase transition in 1,2,6-trimethylpyridinium salts","Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials","2015","71","1","48","60","10.1107/S205252061402664X","","","0.71073","MoKα","","0.0435","0.0298","","","0.0679","0.0736","","","","","","1.056","","","","has coordinates,has Fobs","200034","2020-10-21","18:00:00",""
"2020868","14.3451","0.0003","7.5569","0.0002","16.6038","0.0003","90","","96.309","0.001","90","","1789.03","0.07","100","2","100","2","","","","","","","","5","C 1 2/c 1","-C 2yc","15","Compound X","bis(2,6-dimethylpyridinium) tetrachlorocuprate(II)","","- C14 H20 Cl4 Cu N2 -","- C14 H20 Cl4 Cu N2 -","- C56 H80 Cl16 Cu4 N8 -","4","0.5","OG5072","Kelley, Annette; Nalla, Sowjanya; Bond, Marcus R.","The square-planar to flattened-tetrahedral CuX42−(X= Cl, Br) structural phase transition in 1,2,6-trimethylpyridinium salts","Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials","2015","71","1","48","60","10.1107/S205252061402664X","","","0.71073","MoKα","","0.0514","0.0328","","","0.0708","0.0783","","","","","","1.03","","","","has coordinates,has Fobs","200035","2020-10-21","18:00:00",""
"2020869","14.4831","0.0003","7.7267","0.0002","16.6432","0.0003","90","","95.84","0.001","90","","1852.82","0.07","295","2","295","2","","","","","","","","5","C 1 2/c 1","-C 2yc","15","","bis(2,6-dimethylpyridinium)tetrachloridocuprate(II)","","- C14 H20 Cl4 Cu N2 -","- C14 H20 Cl4 Cu N2 -","- C56 H80 Cl16 Cu4 N8 -","4","0.5","OG5072","Kelley, Annette; Nalla, Sowjanya; Bond, Marcus R.","The square-planar to flattened-tetrahedral CuX42−(X= Cl, Br) structural phase transition in 1,2,6-trimethylpyridinium salts","Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials","2015","71","1","48","60","10.1107/S205252061402664X","","","0.71069","MoKα","","0.0518","0.0346","","","0.085","0.0939","","","","","","1.053","","","","has coordinates,has Fobs","200036","2020-10-21","18:00:00",""
"2020870","16.9411","0.0005","8.2218","0.0002","13.8212","0.0004","90","","90","","90","","1925.1","0.09","295","2","295","2","","","","","","","","5","P b c n","-P 2n 2ab","60","","bis(2,6-dimethylpyridinium) tetrachloridocuprate(II)","","- C14 H20 Cl4 Cu N2 -","- C14 H20 Cl4 Cu N2 -","- C56 H80 Cl16 Cu4 N8 -","4","0.5","OG5072","Kelley, Annette; Nalla, Sowjanya; Bond, Marcus R.","The square-planar to flattened-tetrahedral CuX42−(X= Cl, Br) structural phase transition in 1,2,6-trimethylpyridinium salts","Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials","2015","71","1","48","60","10.1107/S205252061402664X","","","0.71073","MoKα","","0.0462","0.0326","","","0.0876","0.098","","","","","","1.062","","","","has coordinates,has Fobs","200037","2020-10-21","18:00:00",""
"2020871","13.0879","0.0012","9.4953","0.001","8.7957","0.0009","90","","113.631","0.006","90","","1001.41","0.18","100","2","100","2","","","","","","","","5","C 1 2/m 1","-C 2y","12","","bis(1,2,6-trimethylpyridinium) tetrabromidocuprate(II)","","- C16 H24 Br4 Cu N2 -","- C16 H24 Br4 Cu N2 -","- C32 H48 Br8 Cu2 N4 -","2","0.25","OG5072","Kelley, Annette; Nalla, Sowjanya; Bond, Marcus R.","The square-planar to flattened-tetrahedral CuX42−(X= Cl, Br) structural phase transition in 1,2,6-trimethylpyridinium salts","Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials","2015","71","1","48","60","10.1107/S205252061402664X","","","0.71073","MoKα","","0.0715","0.0598","","","0.1729","0.183","","","","","","1.214","","","","has coordinates,has Fobs","200038","2020-10-21","18:00:00",""
"2020872","8.0517","0.0002","9.3247","0.0003","16.4524","0.0005","75.997","0.002","88.567","0.002","65.757","0.002","1088.97","0.06","295","2","295","2","","","","","","","","5","P -1","-P 1","2","","bis(1,2,6-trimethylpyridinium) tetrabromidocuprate(II)","","- C16 H24 Br4 Cu N2 -","- C16 H24 Br4 Cu N2 -","- C32 H48 Br8 Cu2 N4 -","2","1","OG5072","Kelley, Annette; Nalla, Sowjanya; Bond, Marcus R.","The square-planar to flattened-tetrahedral CuX42−(X= Cl, Br) structural phase transition in 1,2,6-trimethylpyridinium salts","Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials","2015","71","1","48","60","10.1107/S205252061402664X","","","0.71073","MoKα","","0.0684","0.0378","","","0.0764","0.0886","","","","","","1.034","","","","has coordinates,has Fobs","200039","2020-10-21","18:00:00",""
"2020873","12.9074","0.0004","9.2262","0.0004","8.6377","0.0003","90","","114.925","0.002","90","","932.82","0.06","100","2","100","2","","","","","","","","5","C 1 2/m 1","-C 2y","12","","bis(1,2,6-trimethylpyridinium) tetrachloridocuprate(II)","","- C16 H24 Cl4 Cu N2 -","- C16 H24 Cl4 Cu N2 -","- C32 H48 Cl8 Cu2 N4 -","2","0.25","OG5072","Kelley, Annette; Nalla, Sowjanya; Bond, Marcus R.","The square-planar to flattened-tetrahedral CuX42−(X= Cl, Br) structural phase transition in 1,2,6-trimethylpyridinium salts","Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials","2015","71","1","48","60","10.1107/S205252061402664X","","","0.71073","MoKα","","0.0291","0.0244","","","0.0625","0.0646","","","","","","1.079","","","","has coordinates,has Fobs","200040","2020-10-21","18:00:00",""
"2020874","13.191","0.0006","9.2068","0.0004","8.7242","0.0004","90","","114.595","0.002","90","","963.4","0.08","295","2","295","2","","","","","","","","5","C 1 2/m 1","-C 2y","12","","bis(1,2,6-trimethylpyridinium) tetrachloridocuprate(II)","","- C16 H24 Cl4 Cu N2 -","- C16 H24 Cl4 Cu N2 -","- C32 H48 Cl8 Cu2 N4 -","2","0.25","OG5072","Kelley, Annette; Nalla, Sowjanya; Bond, Marcus R.","The square-planar to flattened-tetrahedral CuX42−(X= Cl, Br) structural phase transition in 1,2,6-trimethylpyridinium salts","Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials","2015","71","1","48","60","10.1107/S205252061402664X","","","0.71073","MoKα","","0.0502","0.0379","","","0.0994","0.1077","","","","","","1.033","","","","has coordinates,has Fobs","200041","2020-10-21","18:00:00",""
"2020875","7.9236","0.0004","9.1502","0.0004","16.1341","0.0008","75.409","0.002","86.964","0.003","64.493","0.003","1019.63","0.09","350","2","350","2","","","","","","","","5","P -1","-P 1","2","","bis(1,2,6-trimethylpyridinium) tetrachloridocuprate(II)","","- C16 H24 Cl4 Cu N2 -","- C16 H24 Cl4 Cu N2 -","- C32 H48 Cl8 Cu2 N4 -","2","1","OG5072","Kelley, Annette; Nalla, Sowjanya; Bond, Marcus R.","The square-planar to flattened-tetrahedral CuX42−(X= Cl, Br) structural phase transition in 1,2,6-trimethylpyridinium salts","Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials","2015","71","1","48","60","10.1107/S205252061402664X","","","0.71073","MoKα","","0.0889","0.0621","","","0.2022","0.2231","","","","","","1.071","","","","has coordinates,has Fobs","200042","2020-10-21","18:00:00",""
"2020876","6.4234","0.0001","22.4819","0.0004","8.4552","0.0001","90","","116.314","0.001","90","","1094.49","0.03","100","2","100","2","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","bis(methyl(2-phenylethyl)ammonium tetrachloridocuprate(II)","","- C18 H28 Cl4 Cu N2 -","- C18 H28 Cl4 Cu N2 -","- C36 H56 Cl8 Cu2 N4 -","2","0.5","OG5072","Kelley, Annette; Nalla, Sowjanya; Bond, Marcus R.","The square-planar to flattened-tetrahedral CuX42−(X= Cl, Br) structural phase transition in 1,2,6-trimethylpyridinium salts","Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials","2015","71","1","48","60","10.1107/S205252061402664X","","","0.71073","MoKα","","0.0329","0.0234","","","0.055","0.0572","","","","","","1.063","","","","has coordinates,has Fobs","200043","2020-10-21","18:00:00",""
"2021078","35.549","0.004","21.056","0.002","36.869","0.004","90","","115.485","0.002","90","","24912","5","100","2","100","2","","","","","","","","7","P 1 21/n 1","-P 2yn","14","","","","- C251.4 H217.15 Cl0.2 F6 Fe6 N11.65 O22 -","- C251.382 H217.125 Cl0.2 F6.0002 Fe6 N11.6486 O22.0002 -","- C1005.53 H868.5 Cl0.8 F24.0008 Fe24 N46.5944 O88.0008 -","4","1","","Becker, Sabine","The crystal structure of [Fe2(PIMIC6)(AnthCO2)(CH3CN)]·[Fe2(PIMIC6)(AnthCO2)(CH3CN)0.9(CH2Cl2)0.1]·[Fe2(PIMIC6)(AnthCO2)(OH2)]·0.75CH3CN: a crystallographer's nightmare or a fascinating case of disorder?","Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials","2018","74","2","","","10.1107/S2052520618000689","","","0.71073","MoKα","","0.1298","0.0741","","","0.1815","0.2283","","","","","","1.058","","","","has coordinates,has disorder,has Fobs","207155","2020-10-21","18:00:00",""
"2021434","8.3593","0.0004","4.91233","0.00022","13.8705","0.0015","90","","101.296","0.009","90","","558.54","0.07","","","298","","","","10040","","","","","3","P 1 21/n 1","-P 2yn","14","","","","- O9 P2 Zr -","- O9 P2 Zr -","- O36 P8 Zr4 -","4","1","ZB5035","Readman, Jennifer E.; Lennie, Alistair; Hriljac, Joseph A.","In-situhigh-pressure powder X-ray diffraction study of α-zirconium phosphate","Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials","2014","70","3","510","516","10.1107/S2052520614011317","powder diffraction","x-ray","0.44397","","","","","","","","","0.14837","","0.17","","","","","","","has coordinates,has Fobs","213150","2020-10-21","18:00:00",""
"2021616","6.6775","0.0005","5.0982","0.0004","4.19239","0.00029","90","","109.259","0.0013","90","","134.736","0.017","293","2","293","2","","","","","","","","4","C 1 2 1","C 2y","5","","Barium Calcium Carbonate","","- C2 Ba Ca O6 -","- C2 Ba Ca O6 -","- C2 Ba Ca O6 -","1","0.25","","Spahr, Dominik; Bayarjargal, Lkhamsuren; Vinograd, Victor; Luchitskaia, Rita; Milman, Victor; Winkler, Björn","A new BaCa(CO3)2 polymorph","Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials","2019","75","3","","","10.1107/S2052520619003238","powder diffraction","x-ray","1.54056","CuKα","","","","","","","","0.13286","","","","","","","","","has coordinates,has Fobs","215128","2020-10-21","18:00:00",""
"2021771","6.059","0.003","37.243","0.007","6.577","0.003","90","0.03","105.12","0.03","90","0.03","1432.8","1","293","2","293","2","","","","","","","","5","P 1 21/n 1","-P 2yn","14","","","","- C13 H16 N Na O5 -","- C13 H16 N Na O5 -","- C52 H64 N4 Na4 O20 -","4","1","","Krawczyk, Marta S.; Majerz, Irena","The Na—O bond in sodium fenamate","Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials","2019","75","5","","","10.1107/S2052520619009065","","","1.5418","CuKα","","0.0689","0.0656","","","0.1779","0.1814","","","","","","1.072","","","","has coordinates,has Fobs","218154","2020-10-21","18:00:00",""
"2021853","17.3128","0.0009","17.3128","0.0009","10.6019","0.0009","90","","90","","120","","2752","0.3","293","","293","","0.69","","","","","","","6","R -3 :H","-R 3","148","Ne-MAPbI3","neon methylammonium lead iodide","","- C H6 I3 N Ne0.424 Pb -","- C1.00005 I3 N1.00005 Ne0.42345 Pb -","- C12.0006 I36 N12.0006 Ne5.0814 Pb12 -","12","0.666667","","Arakcheeva, Alla; Svitlyk, Volodymyr; Polini, Eleonora; Henry, Laura; Chernyshov, Dmitry; Sienkiewicz, Andrzej; Giriat, Gaétan; Glushkova, Anastasiia; Kollar, Marton; Náfrádi, Bálint; Forro, Laszlo; Horváth, Endre","Pressure-induced transformation of CH3NH3PbI3: the role of the noble-gas pressure transmitting media","Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials","2019","75","3","361","","10.1107/S2052520619004554","","synchrotron","0.3738","synchrotron","","0.0917","0.0695","","","0.0691","0.0776","","","","2.2","2.2","1.69","","","","has coordinates","245750","2020-10-21","18:00:00",""
"2021854","17.0325","0.0009","17.0325","0.0009","10.4338","0.0005","90","","90","","120","","2621.4","0.2","293","","293","","1.5","","","","","","","6","R -3 :H","-R 3","148","Ne-MAPbI3","neon methylammonium lead iodide","","- C H6 I3 N Ne0.601 Pb -","- C1.00005 I3 N1.00005 Ne0.60075 Pb -","- C12.0006 I36 N12.0006 Ne7.209 Pb12 -","12","0.666667","","Arakcheeva, Alla; Svitlyk, Volodymyr; Polini, Eleonora; Henry, Laura; Chernyshov, Dmitry; Sienkiewicz, Andrzej; Giriat, Gaétan; Glushkova, Anastasiia; Kollar, Marton; Náfrádi, Bálint; Forro, Laszlo; Horváth, Endre","Pressure-induced transformation of CH3NH3PbI3: the role of the noble-gas pressure transmitting media","Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials","2019","75","3","361","","10.1107/S2052520619004554","","synchrotron","0.3738","synchrotron","","0.0716","0.0488","","","0.0519","0.0591","","","","1.94","1.94","1.73","","","","has coordinates","245750","2020-10-21","18:00:00",""
"2021855","16.7757","0.0009","16.7757","0.0009","10.2267","0.0005","90","","90","","120","","2492.5","0.2","293","","293","","2.69","","","","","","","6","R -3 :H","-R 3","148","Ne-MAPbI3","neon methylammonium lead iodide","","- C H6 I3 N Ne0.91 Pb -","- C1.00005 I3 N1.00005 Ne0.9105 Pb -","- C12.0006 I36 N12.0006 Ne10.926 Pb12 -","12","0.666667","","Arakcheeva, Alla; Svitlyk, Volodymyr; Polini, Eleonora; Henry, Laura; Chernyshov, Dmitry; Sienkiewicz, Andrzej; Giriat, Gaétan; Glushkova, Anastasiia; Kollar, Marton; Náfrádi, Bálint; Forro, Laszlo; Horváth, Endre","Pressure-induced transformation of CH3NH3PbI3: the role of the noble-gas pressure transmitting media","Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials","2019","75","3","361","","10.1107/S2052520619004554","","synchrotron","0.3738","synchrotron","","0.1045","0.0841","","","0.0804","0.0828","","","","2.9","2.9","2.27","","","","has coordinates","245750","2020-10-21","18:00:00",""
"2021856","11.435","0.003","11.437","0.003","11.442","0.003","90","","90","","90","","1496.4","0.7","293","","293","","4.56","","","","","","","6","I m 2 m","I -2 -2","44","Ne-MAPbI3","neon methylammonium lead iodide","","- C H6 I3 N Ne1.098 Pb -","- C0.5 I3 N0.5 Ne1.09825 Pb -","- C4 I24 N4 Ne8.786 Pb8 -","8","1","","Arakcheeva, Alla; Svitlyk, Volodymyr; Polini, Eleonora; Henry, Laura; Chernyshov, Dmitry; Sienkiewicz, Andrzej; Giriat, Gaétan; Glushkova, Anastasiia; Kollar, Marton; Náfrádi, Bálint; Forro, Laszlo; Horváth, Endre","Pressure-induced transformation of CH3NH3PbI3: the role of the noble-gas pressure transmitting media","Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials","2019","75","3","361","","10.1107/S2052520619004554","","synchrotron","0.3738","synchrotron","","0.232","0.0578","","","0.0476","0.0727","","","","1.07","1.07","0.88","","","","has coordinates","245750","2020-10-21","18:00:00",""
"2021857","11.196","0.003","11.197","0.003","11.201","0.003","90","","90","","90","","1404.2","0.7","293","","293","","7.4","","","","","","","5","I m 2 m","I -2 -2","44","Ne-MAPbI3","neon methylammonium lead iodide","","- C0.25 I3 N0.25 Ne1.412 Pb -","- C0.25 I3 N0.25 Ne1.5 Pb -","- C2 I24 N2 Ne12 Pb8 -","8","1","","Arakcheeva, Alla; Svitlyk, Volodymyr; Polini, Eleonora; Henry, Laura; Chernyshov, Dmitry; Sienkiewicz, Andrzej; Giriat, Gaétan; Glushkova, Anastasiia; Kollar, Marton; Náfrádi, Bálint; Forro, Laszlo; Horváth, Endre","Pressure-induced transformation of CH3NH3PbI3: the role of the noble-gas pressure transmitting media","Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials","2019","75","3","361","","10.1107/S2052520619004554","","synchrotron","0.3738","synchrotron","","0.1463","0.0566","","","0.0517","0.0681","","","","1","1","0.87","","","","has coordinates","245750","2020-10-21","18:00:00",""
"2021858","10.701","0.005","10.701","0.005","10.622","0.005","90","","90","","90","","1216.3","1","293","","293","","16.43","","","","","","","3","I 4/m m m","-I 4 2","139","Ne-MAPbI3","neon lead iodide","","- I3 Ne2.166 Pb -","- I3 Ne2.1659 Pb -","- I24 Ne17.3272 Pb8 -","8","0.25","","Arakcheeva, Alla; Svitlyk, Volodymyr; Polini, Eleonora; Henry, Laura; Chernyshov, Dmitry; Sienkiewicz, Andrzej; Giriat, Gaétan; Glushkova, Anastasiia; Kollar, Marton; Náfrádi, Bálint; Forro, Laszlo; Horváth, Endre","Pressure-induced transformation of CH3NH3PbI3: the role of the noble-gas pressure transmitting media","Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials","2019","75","3","361","","10.1107/S2052520619004554","","synchrotron","0.3738","synchrotron","","0.1545","0.051","","","0.0429","0.0573","","","","2.17","2.17","1.44","","","","has coordinates","245750","2020-10-21","18:00:00",""
"2021859","10.538","0.005","10.538","0.005","10.379","0.005","90","","90","","90","","1152.6","1","293","","293","","20.27","","","","","","","3","I 4/m m m","-I 4 2","139","Ne-MAPbI3","neon lead iodide","","- I3 Ne2.5 Pb -","- I2.75 Ne2.5 Pb -","- I22 Ne20 Pb8 -","8","0.25","","Arakcheeva, Alla; Svitlyk, Volodymyr; Polini, Eleonora; Henry, Laura; Chernyshov, Dmitry; Sienkiewicz, Andrzej; Giriat, Gaétan; Glushkova, Anastasiia; Kollar, Marton; Náfrádi, Bálint; Forro, Laszlo; Horváth, Endre","Pressure-induced transformation of CH3NH3PbI3: the role of the noble-gas pressure transmitting media","Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials","2019","75","3","361","","10.1107/S2052520619004554","","synchrotron","0.3738","synchrotron","","0.1264","0.0432","","","0.045","0.0579","","","","2.67","2.67","1.52","","","","has coordinates","245750","2020-10-21","18:00:00",""
"2021860","8.876","0.001","8.876","0.001","12.672","0.001","90","","90","","90","","998.34","0.18","293","","293","","","","","","","","Decompressed crystal taken at ambient conditions in 4 weeks after exposure at P = 20.27 GPa within the Ne pressure transmitting media","6","I 4 2 2","I 4 2","97","Ne-MAPbI3","neon methylammonium lead iodide","","- C H6 I3 N Ne0.973 Pb -","- C H6 I3 N Ne0.973 Pb -","- C4 H24 I12 N4 Ne3.892 Pb4 -","4","0.25","","Arakcheeva, Alla; Svitlyk, Volodymyr; Polini, Eleonora; Henry, Laura; Chernyshov, Dmitry; Sienkiewicz, Andrzej; Giriat, Gaétan; Glushkova, Anastasiia; Kollar, Marton; Náfrádi, Bálint; Forro, Laszlo; Horváth, Endre","Pressure-induced transformation of CH3NH3PbI3: the role of the noble-gas pressure transmitting media","Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials","2019","75","3","361","","10.1107/S2052520619004554","","x-ray","0.7153","synchrotron","","0.0492","0.035","","","0.0469","0.049","","","","1.92","1.92","1.73","","","","has coordinates","245750","2020-10-21","18:00:00",""
"2021861","8.85","0.005","8.85","0.005","12.52","0.005","90","","90","","90","","980.6","0.9","293","","293","","","","","","","","","6","P 42 b c","P 4c -2ab","106","Ar-MAPbI3","argon methylammonium lead iodide","","- C H6 Ar0.756 I3 N Pb -","- C Ar0.756 I3 N Pb -","- C4 Ar3.024 I12 N4 Pb4 -","4","0.5","","Arakcheeva, Alla; Svitlyk, Volodymyr; Polini, Eleonora; Henry, Laura; Chernyshov, Dmitry; Sienkiewicz, Andrzej; Giriat, Gaétan; Glushkova, Anastasiia; Kollar, Marton; Náfrádi, Bálint; Forro, Laszlo; Horváth, Endre","Pressure-induced transformation of CH3NH3PbI3: the role of the noble-gas pressure transmitting media","Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials","2019","75","3","361","","10.1107/S2052520619004554","","synchrotron","0.3738","synchrotron","","0.1025","0.0485","","","0.0537","0.0728","","","","1.75","1.75","1.44","","","","has coordinates","245750","2020-10-21","18:00:00",""
"2021862","8.7468","0.0015","8.7468","0.0015","12.398","0.001","90","","90","","90","","948.5","0.2","293","","293","","0.49","","","","","","","6","P 42 b c","P 4c -2ab","106","Ar-MAPbI3","argon methylammonium lead iodide","","- C H6 Ar I3 N Pb -","- C Ar I3 N Pb -","- C4 Ar4 I12 N4 Pb4 -","4","0.5","","Arakcheeva, Alla; Svitlyk, Volodymyr; Polini, Eleonora; Henry, Laura; Chernyshov, Dmitry; Sienkiewicz, Andrzej; Giriat, Gaétan; Glushkova, Anastasiia; Kollar, Marton; Náfrádi, Bálint; Forro, Laszlo; Horváth, Endre","Pressure-induced transformation of CH3NH3PbI3: the role of the noble-gas pressure transmitting media","Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials","2019","75","3","361","","10.1107/S2052520619004554","","synchrotron","0.3738","synchrotron","","0.1263","0.0679","","","0.0645","0.0858","","","","2.12","2.12","1.8","","","","has coordinates","245750","2020-10-21","18:00:00",""
"2021863","8.7222","0.0015","8.7222","0.0015","11.9979","0.0015","90","","90","","90","","912.8","0.2","293","","293","","","","","","","","","6","P 42 b c","P 4c -2ab","106","Ar-MAPbI3","argon methylammonium lead iodide","","- C H6 Ar1.337 I3 N Pb -","- C Ar1.34 I3 N Pb -","- C4 Ar5.36 I12 N4 Pb4 -","4","0.5","","Arakcheeva, Alla; Svitlyk, Volodymyr; Polini, Eleonora; Henry, Laura; Chernyshov, Dmitry; Sienkiewicz, Andrzej; Giriat, Gaétan; Glushkova, Anastasiia; Kollar, Marton; Náfrádi, Bálint; Forro, Laszlo; Horváth, Endre","Pressure-induced transformation of CH3NH3PbI3: the role of the noble-gas pressure transmitting media","Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials","2019","75","3","361","","10.1107/S2052520619004554","","synchrotron","0.3738","synchrotron","","0.1968","0.0787","","","0.0789","0.1149","","","","2.45","2.45","1.82","","","","has coordinates","245750","2020-10-21","18:00:00",""
"2021864","12.1294","0.0012","12.1415","0.0012","12.1734","0.0015","90","","90","","90","","1792.8","0.3","293","","293","","","","","","","","","6","I m m m","-I 2 2","71","Ar-MAPbI3","argon methylammonium lead iodide","","- C H6 Ar1.4 I3 N Pb -","- C Ar1.4005 I3 N Pb -","- C8 Ar11.204 I24 N8 Pb8 -","8","0.5","","Arakcheeva, Alla; Svitlyk, Volodymyr; Polini, Eleonora; Henry, Laura; Chernyshov, Dmitry; Sienkiewicz, Andrzej; Giriat, Gaétan; Glushkova, Anastasiia; Kollar, Marton; Náfrádi, Bálint; Forro, Laszlo; Horváth, Endre","Pressure-induced transformation of CH3NH3PbI3: the role of the noble-gas pressure transmitting media","Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials","2019","75","3","361","","10.1107/S2052520619004554","","synchrotron","0.3738","synchrotron","","0.1469","0.0859","","","0.0893","0.1083","","","","1.96","1.96","1.4","","","","has coordinates","245750","2020-10-21","18:00:00",""
"2021865","12.0192","0.001","12.0195","0.001","12.0213","0.001","90","","90","","90","","1736.7","0.3","293","","293","","2.1","","","","","","","6","I m m m","-I 2 2","71","Ar-MAPbI3","argon methylammonium lead iodide","","- C0.5 H6 Ar1.781 I3 N1.5 Pb -","- C Ar1.7805 I3 N Pb -","- C8 Ar14.244 I24 N8 Pb8 -","8","0.5","","Arakcheeva, Alla; Svitlyk, Volodymyr; Polini, Eleonora; Henry, Laura; Chernyshov, Dmitry; Sienkiewicz, Andrzej; Giriat, Gaétan; Glushkova, Anastasiia; Kollar, Marton; Náfrádi, Bálint; Forro, Laszlo; Horváth, Endre","Pressure-induced transformation of CH3NH3PbI3: the role of the noble-gas pressure transmitting media","Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials","2019","75","3","361","","10.1107/S2052520619004554","","synchrotron","0.3738","synchrotron","","0.1891","0.0841","","","0.0788","0.1238","","","","1.39","1.39","1.01","","","","has coordinates","245750","2020-10-21","18:00:00",""
"2021866","11.9","0.001","11.99","0.001","11.92","0.001","90","","90","","90","","1700.8","0.2","293","","293","","2.39","","","","","","","6","I m m m","-I 2 2","71","Ar-MAPbI3","argon methylammonium lead iodide","","- C H6 Ar1.75 I3 N Pb -","- C Ar1.75 I3 N Pb -","- C8 Ar14 I24 N8 Pb8 -","8","0.5","","Arakcheeva, Alla; Svitlyk, Volodymyr; Polini, Eleonora; Henry, Laura; Chernyshov, Dmitry; Sienkiewicz, Andrzej; Giriat, Gaétan; Glushkova, Anastasiia; Kollar, Marton; Náfrádi, Bálint; Forro, Laszlo; Horváth, Endre","Pressure-induced transformation of CH3NH3PbI3: the role of the noble-gas pressure transmitting media","Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials","2019","75","3","361","","10.1107/S2052520619004554","","synchrotron","0.3738","synchrotron","","0.2353","0.0662","","","0.0632","0.1442","","","","2.11","2.11","1.08","","","","has coordinates","245750","2020-10-21","18:00:00",""
"2021874","10.0901","0.0002","20.3099","0.0005","22.312","0.0004","65.5992","0.0019","88.3686","0.0015","89.7419","0.0017","4162.14","0.16","175","","175","","","","","","","","","7","P -1","-P 1","2","","","","- C40 H26 F10 N6 O6 S2 Zn -","- C40 H26 F10 N6 O6 S2 Zn -","- C160 H104 F40 N24 O24 S8 Zn4 -","4","2","EB5021","Dumitru, Florina; Legrand, Yves-Marie; Barboiu, Mihail; van der Lee, Arie","Weak intermolecular hydrogen and halogen interactions in an isomorphous halogen series of pseudoterpyridine ZnIIcomplexes","Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials","2013","69","1","43","","10.1107/S2052519212050439","","","0.71073","MoKα","","0.0696","0.0528","","0.0658","0.0544","0.0544","","","","","","1.0552","","","","has coordinates","246063","2020-10-21","18:00:00",""
"2021875","10.2008","0.0006","10.279","0.0007","21.6355","0.0014","93.942","0.005","91.113","0.005","90.349","0.005","2262.7","0.3","173","","173","","","","","","","","","8","P -1","-P 1","2","","","","- C40 H26 Cl4 F6 N6 O6 S2 Zn -","- C40 H26 Cl4 F6 N6 O6 S2 Zn -","- C80 H52 Cl8 F12 N12 O12 S4 Zn2 -","2","1","EB5021","Dumitru, Florina; Legrand, Yves-Marie; Barboiu, Mihail; van der Lee, Arie","Weak intermolecular hydrogen and halogen interactions in an isomorphous halogen series of pseudoterpyridine ZnIIcomplexes","Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials","2013","69","1","43","","10.1107/S2052519212050439","","","0.71073","MoKα","","0.1703","0.1104","","0.1043","0.0974","0.0974","","","","","","0.9796","","","","has coordinates","246063","2020-10-21","18:00:00",""
"2021876","10.2631","0.0006","10.4481","0.0008","22.1315","0.0017","83.959","0.006","88.508","0.005","89.483","0.005","2359.1","0.3","175","","175","","","","","","","","","8","P -1","-P 1","2","","","","- C40 H26 Br4 F6 N6 O6 S2 Zn -","- C40 H26 Br4 F6 N6 O6 S2 Zn -","- C80 H52 Br8 F12 N12 O12 S4 Zn2 -","2","1","EB5021","Dumitru, Florina; Legrand, Yves-Marie; Barboiu, Mihail; van der Lee, Arie","Weak intermolecular hydrogen and halogen interactions in an isomorphous halogen series of pseudoterpyridine ZnIIcomplexes","Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials","2013","69","1","43","","10.1107/S2052519212050439","","","0.71073","MoKα","","0.1905","0.0919","","0.1402","0.0928","0.0928","","","","","","1.12","","","","has coordinates","246063","2020-10-21","18:00:00",""
"2021877","13.3328","0.0009","14.3957","0.0009","14.6008","0.0009","95.972","0.005","110.04","0.006","99.907","0.005","2552.9","0.3","175","","175","","","","","","","","","8","P -1","-P 1","2","","","","- C40 H26 F6 I4 N6 O6 S2 Zn -","- C40 H26 F6 I4 N6 O6 S2 Zn -","- C80 H52 F12 I8 N12 O12 S4 Zn2 -","2","1","EB5021","Dumitru, Florina; Legrand, Yves-Marie; Barboiu, Mihail; van der Lee, Arie","Weak intermolecular hydrogen and halogen interactions in an isomorphous halogen series of pseudoterpyridine ZnIIcomplexes","Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials","2013","69","1","43","","10.1107/S2052519212050439","","","0.71073","MoKα","","0.2384","0.0964","","0.1667","0.0828","0.0828","","","","","","1.0049","","","","has coordinates","246063","2020-10-21","18:00:00",""
"2021878","26.573","0.002","4.8587","0.0002","8.8165","0.0004","90","","90","","90","","1138.3","0.11","293","2","293","2","11800000","","","","","","","6","P 21 21 21","P 2ac 2ab","19","chlorpropamide, α-form","4-chloro-N-((propylaminocarbonyl)benzenesulfonamide","","- C10 H13 Cl N2 O3 S -","- C10 H13 Cl N2 O3 S -","- C40 H52 Cl4 N8 O12 S4 -","4","1","GP5058","Seryotkin, Yury V.; Drebushchak, Tatiana N.; Boldyreva, Elena V.","A high-pressure polymorph of chlorpropamide formed on hydrostatic compression of the α-form in saturated ethanol solution","Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials","2013","69","1","77","","10.1107/S2052519212051147","","","0.71073","MoKα","","0.0727","0.0469","","","0.1091","0.1168","","","","","","1.079","","","","has coordinates","246064","2020-10-21","18:00:00",""
"2021879","26.5733","0.0018","4.7178","0.0002","8.6406","0.0002","90","","90","","90","","1083.25","0.09","293","2","293","2","21000000","","","","","","","6","P 21 21 21","P 2ac 2ab","19","chlorpropamide, α-form","4-chloro-N-((propylaminocarbonyl)benzenesulfonamide","","- C10 H13 Cl N2 O3 S -","- C10 H13 Cl N2 O3 S -","- C40 H52 Cl4 N8 O12 S4 -","4","1","","Seryotkin, Yury V.; Drebushchak, Tatiana N.; Boldyreva, Elena V.","A high-pressure polymorph of chlorpropamide formed on hydrostatic compression of the α-form in saturated ethanol solution","Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials","2013","69","1","77","","10.1107/S2052519212051147","","","0.71073","MoKα","","0.0865","0.045","","","0.0945","0.1033","","","","","","0.973","","","","has coordinates","246064","2020-10-21","18:00:00",""
"2021880","26.605","0.002","4.6688","0.0002","8.5711","0.0003","90","","90","","90","","1064.65","0.1","293","2","293","2","25000000","","","","","","","6","P 21 21 21","P 2ac 2ab","19","chlorpropamide, α-form","4-chloro-N-((propylaminocarbonyl)benzenesulfonamide","","- C10 H13 Cl N2 O3 S -","- C10 H13 Cl N2 O3 S -","- C40 H52 Cl4 N8 O12 S4 -","4","1","","Seryotkin, Yury V.; Drebushchak, Tatiana N.; Boldyreva, Elena V.","A high-pressure polymorph of chlorpropamide formed on hydrostatic compression of the α-form in saturated ethanol solution","Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials","2013","69","1","77","","10.1107/S2052519212051147","","","0.71073","MoKα","","0.0869","0.0504","","","0.1169","0.1252","","","","","","0.994","","","","has coordinates","246064","2020-10-21","18:00:00",""
"2021881","26.6068","0.0019","4.6576","0.0002","8.5556","0.0002","90","","90","","90","","1060.24","0.09","293","2","293","2","26300000","","","","","","","6","P 21 21 21","P 2ac 2ab","19","chlorpropamide, α-form","4-chloro-N-((propylaminocarbonyl)benzenesulfonamide","","- C10 H13 Cl N2 O3 S -","- C10 H13 Cl N2 O3 S -","- C40 H52 Cl4 N8 O12 S4 -","4","1","","Seryotkin, Yury V.; Drebushchak, Tatiana N.; Boldyreva, Elena V.","A high-pressure polymorph of chlorpropamide formed on hydrostatic compression of the α-form in saturated ethanol solution","Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials","2013","69","1","77","","10.1107/S2052519212051147","","","0.71073","MoKα","","0.084","0.0464","","","0.0955","0.104","","","","","","0.994","","","","has coordinates","246064","2020-10-21","18:00:00",""
"2021882","25.602","0.003","4.634","0.0002","8.8525","0.0004","99.109","0.004","90","","90","","1037.01","0.14","293","2","293","2","29100000","","","","","","","6","P 21 1 1","P 2xa","4","chlorpropamide, α^II^-form","4-chloro-N-((propylaminocarbonyl)benzenesulfonamide","","- C10 H13 Cl N2 O3 S -","- C10 H13 Cl N2 O3 S -","- C40 H52 Cl4 N8 O12 S4 -","4","2","","Seryotkin, Yury V.; Drebushchak, Tatiana N.; Boldyreva, Elena V.","A high-pressure polymorph of chlorpropamide formed on hydrostatic compression of the α-form in saturated ethanol solution","Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials","2013","69","1","77","","10.1107/S2052519212051147","","","0.71073","MoKα","","0.1121","0.0681","","","0.1365","0.1444","","","","","","0.997","","","","has coordinates","246064","2020-10-21","18:00:00",""
"2021883","25.522","0.006","4.6023","0.0007","8.8298","0.0015","99.477","0.014","90","","90","","1023","0.3","293","2","293","2","33300000","","","","","","","6","P 21 1 1","P 2xa","4","chlorpropamide, α^II^-form","4-chloro-N-((propylaminocarbonyl)benzenesulfonamide","","- C10 H13 Cl N2 O3 S -","- C10 H13 Cl N2 O3 S -","- C40 H52 Cl4 N8 O12 S4 -","4","2","","Seryotkin, Yury V.; Drebushchak, Tatiana N.; Boldyreva, Elena V.","A high-pressure polymorph of chlorpropamide formed on hydrostatic compression of the α-form in saturated ethanol solution","Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials","2013","69","1","77","","10.1107/S2052519212051147","","","0.71073","MoKα","","0.1068","0.06","","","0.1326","0.1423","","","","","","0.995","","","","has coordinates","246064","2020-10-21","18:00:00",""
"2021884","17.856","0.008","5.008","0.003","10.264","0.013","90","","106.46","0.05","90","","880.2","1.3","293","2","293","2","","","","","","","","6","P 1 21/c 1","-P 2ybc","14","","","","- H3.94 Li N0.984 O4 S Yb0.005 -","- H3.938 Li N0.9845 O4 S Yb0.00525 -","- H31.504 Li8 N7.876 O32 S8 Yb0.042 -","8","2","YB5013","Sabalisck, N. P.; Guzmán-Afonso, C.; González-Silgo, C.; Torres, M. E.; Pasán, J.; del-Castillo, J.; Ramos-Hernández, D.; Hernández-Suárez, A.; Mestres, L.","Structures and thermal stability of the α-LiNH4SO4 polytypes doped with Er3+ and Yb3+","Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials","2017","73","1","122","","10.1107/S2052520616019028","","","0.71073","MoKα","","0.0671","0.0535","","","0.1354","0.1434","","","","","","1.173","","","","has coordinates","246089","2020-10-21","18:00:00",""
"2021885","10.177","0.015","5.106","0.004","34.234","0.016","90","","90.2","0.1","90","","1779","3","293","2","293","2","","","","","","","","6","P 1 21/c 1","-P 2ybc","14","","","","- H3.843 Li N0.961 O4 S Yb0.013 -","- Li N0.961 O4 S Yb0.01305 -","- Li16 N15.376 O64 S16 Yb0.2088 -","16","4","","Sabalisck, N. P.; Guzmán-Afonso, C.; González-Silgo, C.; Torres, M. E.; Pasán, J.; del-Castillo, J.; Ramos-Hernández, D.; Hernández-Suárez, A.; Mestres, L.","Structures and thermal stability of the α-LiNH4SO4 polytypes doped with Er3+ and Yb3+","Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials","2017","73","1","122","","10.1107/S2052520616019028","","","0.71073","MoKα","","0.1029","0.0603","","","0.1333","0.1632","","","","","","1.197","","","","has coordinates","246089","2020-10-21","18:00:00",""
"2021886","9.0522","0.0004","9.0522","0.0004","9.0522","0.0004","90","","90","","90","","741.76","0.06","365","2","365","2","","","","","","","","5","F m -3 m","-F 4 2 3","225","pentafluorooxovanadium","pentafluorooxovanadium","","- F5 H12 N3 O V -","- F6.0006 H11.9976 N3 V0.9996 -","- F24.0024 H47.9904 N12 V3.9984 -","4","0.0208333","","Udovenko, Anatoly A.; Pogoreltsev, Evgeny I.; Marchenko, Yuri V.; Laptash, Natalia M.","Orientational disorder and phase transitions in ammonium oxofluorovanadates, (NH4)3VOF5 and (NH4)3VO2F4","Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials","2017","73","6","1085","","10.1107/S2052520617012422","","","0.71073","MoKα","","0.0265","0.0247","","","0.0955","0.0993","","","","","","1.007","","","","has coordinates","246112","2020-10-21","18:00:00",""
"2021887","6.2986","0.0003","9.1638","0.0004","18.9044","0.0008","90","","90","","90","","1091.15","0.08","296","2","296","2","","","","","","","","5","I m m m","-I 2 2","71","pentafluorooxovanadium","pentafluorooxovanadium","","- F5 H12 N3 O V -","- F6 N3 V -","- F36 N18 V6 -","6","0.375","","Udovenko, Anatoly A.; Pogoreltsev, Evgeny I.; Marchenko, Yuri V.; Laptash, Natalia M.","Orientational disorder and phase transitions in ammonium oxofluorovanadates, (NH4)3VOF5 and (NH4)3VO2F4","Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials","2017","73","6","1085","","10.1107/S2052520617012422","","","0.71073","MoKα","","0.0526","0.0462","","","0.1356","0.1416","","","","","","1.001","","","","has coordinates","246112","2020-10-21","18:00:00",""
"2021888","6.2738","0.0003","9.1388","0.0004","18.8424","0.0008","90","","90","","90","","1080.33","0.08","296","2","296","2","","","","","","","","5","I 2 2 2","I 2 2","23","tetrafluorodioxovanadium","tetrafluorodioxovanadium","","- F4 H12 N3 O2 V -","- F6 N3 V -","- F36 N18 V6 -","6","0.75","","Udovenko, Anatoly A.; Pogoreltsev, Evgeny I.; Marchenko, Yuri V.; Laptash, Natalia M.","Orientational disorder and phase transitions in ammonium oxofluorovanadates, (NH4)3VOF5 and (NH4)3VO2F4","Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials","2017","73","6","1085","","10.1107/S2052520617012422","","","0.71073","MoKα","","0.0507","0.0443","","","0.1307","0.1386","","","","","","0.979","","","","has coordinates","246112","2020-10-21","18:00:00",""
"2021889","7.763","0.002","5.3386","0.001","11.875","0.002","90","","92.64","0.02","90","","491.62","0.18","295","","295","","","","","","","","","3","P 1 21/c 1","-P 2ybc","14","","","","- B2 O5 Sr2 -","- B2 O5 Sr2 -","- B8 O20 Sr8 -","4","1","DQ5023","Volkov, Sergey; Dušek, Michal; Bubnova, Rimma; Krzhizhanovskaya, Maria; Ugolkov, Valery; Obozova, Ekaterina; Filatov, Stanislav","Orientational order-disorder γ ↔ β ↔ α′ ↔ α phase transitions in Sr2B2O5 pyroborate and crystal structures of β and α phases","Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials","2017","73","6","1056","","10.1107/S2052520617012689","","x-ray","0.71069","MoKα","","0.0403","0.0314","","","0.033","0.0352","","","","1.2","1.2","1.17","","","","has coordinates","246113","2020-10-21","18:00:00",""
"2021890","3.882","0.002","5.3386","0.001","11.875","0.002","90","","92.64","0.02","90","","245.84","0.14","295","","295","","","","","","","","","3","P 1 21/c 1","-P 2ybc","14","","","","- B2 O5 Sr2 -","- B2 O5 Sr2 -","- B4 O10 Sr4 -","2","0.5","DQ5023","Volkov, Sergey; Dušek, Michal; Bubnova, Rimma; Krzhizhanovskaya, Maria; Ugolkov, Valery; Obozova, Ekaterina; Filatov, Stanislav","Orientational order-disorder γ ↔ β ↔ α′ ↔ α phase transitions in Sr2B2O5 pyroborate and crystal structures of β and α phases","Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials","2017","73","6","1056","","10.1107/S2052520617012689","","x-ray","0.71069","MoKα","","0.0404","0.0314","","","0.0331","0.0353","","","","1.2","1.2","1.17","","","","has coordinates","246113","2020-10-21","18:00:00",""
"2021891","9.4662","0.0011","13.2754","0.0007","11.8671","0.0016","88.815","0.011","91.651","0.011","91.473","0.011","1489.9","0.3","583","","295","","","","","","","","","3","P -1","-P 1","2","","","","- B2 O5 Sr2 -","- B2 O5 Sr2 -","- B24 O60 Sr24 -","12","6","DQ5023","Volkov, Sergey; Dušek, Michal; Bubnova, Rimma; Krzhizhanovskaya, Maria; Ugolkov, Valery; Obozova, Ekaterina; Filatov, Stanislav","Orientational order-disorder γ ↔ β ↔ α′ ↔ α phase transitions in Sr2B2O5 pyroborate and crystal structures of β and α phases","Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials","2017","73","6","1056","","10.1107/S2052520617012689","","x-ray","0.71073","MoKα","","0.1299","0.04","","","0.0402","0.0582","","","","1.22","1.22","1.12","","","","has coordinates","246113","2020-10-21","18:00:00",""
"2021892","3.9001","0.0011","5.3685","0.0007","11.8671","0.0016","89.994","0.011","92.008","0.011","90.038","0.011","248.32","0.08","583","","295","","","","","","","","","3","P -1","-P 1","2","","","","- B2 O5 Sr2 -","- B2 O5 Sr2 -","- B4 O10 Sr4 -","2","1","DQ5023","Volkov, Sergey; Dušek, Michal; Bubnova, Rimma; Krzhizhanovskaya, Maria; Ugolkov, Valery; Obozova, Ekaterina; Filatov, Stanislav","Orientational order-disorder γ ↔ β ↔ α′ ↔ α phase transitions in Sr2B2O5 pyroborate and crystal structures of β and α phases","Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials","2017","73","6","1056","","10.1107/S2052520617012689","","x-ray","0.71073","MoKα","","0.1317","0.0412","","","0.0423","0.0601","","","","1.26","1.26","1.15","","","","has coordinates","246113","2020-10-21","18:00:00",""
"2021893","3.9125","","5.3699","","11.8732","","90","","91.849","","90","","249.323","","668","","295","","","","","","","","","3","P 1 21/c 1","-P 2ybc","14","","","","- B2 O5 Sr2 -","- B2 O5 Sr2 -","- B4 O10 Sr4 -","2","0.5","DQ5023","Volkov, Sergey; Dušek, Michal; Bubnova, Rimma; Krzhizhanovskaya, Maria; Ugolkov, Valery; Obozova, Ekaterina; Filatov, Stanislav","Orientational order-disorder γ ↔ β ↔ α′ ↔ α phase transitions in Sr2B2O5 pyroborate and crystal structures of β and α phases","Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials","2017","73","6","1056","","10.1107/S2052520617012689","","x-ray","0.71073","MoKα","","0.0443","0.0299","","","0.0306","0.0355","","","","1.22","1.22","1.25","","","","has coordinates","246113","2020-10-21","18:00:00",""
"2021894","15.7531","0.00005","15.7531","0.00005","15.7531","0.00005","90","","90","","90","","3909.29","0.02","295","","295","","","","","","","","","3","I m -3","-I 2 2 3","204","","","","- Cd113.75 Mg31.37 Yb24 -","- Cd113.75 Mg31.3744 Yb24.01 -","- Cd113.75 Mg31.3744 Yb24.01 -","1","0.0208333","","Yamada, Tsunetomo; Takakura, Hiroyuki; de Boissieu, Marc; Tsai, An-Pang","Atomic structures of ternary Yb‒Cd‒Mg icosahedral quasicrystals and a 1/1 approximant","Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials","2017","73","6","1125","","10.1107/S2052520617013270","","x-ray","0.71073","MoKα","","0.032","0.0295","","","0.0686","0.0698","","","","","","1.174","","","","has coordinates","246114","2020-10-21","18:00:00",""
"2021895","11.3457","0.0012","3.8195","0.0005","6.9699","0.0008","90","","100.359","0.011","90","","297.12","0.06","150","","150","","","","","","","","","3","C 1 2/m 1","-C 2y","12","","","","- O5 Rb2 Ti2 -","- O5 Rb2 Ti2 -","- O10 Rb4 Ti4 -","2","0.25","","Federicci, Rémi; Baptiste, Benoit; Finocchi, Fabio; Popa, Florin; Brohan, Luc; Béneut, Keevin; Giura, Paola; Rousse, Gwenaëlle; Descamps-Mandine, Armel; Douillard, Thierry; Shukla, Abhay; Leridon, Brigitte","The crystal structure of Rb2Ti2O5","Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials","2017","73","6","1142","","10.1107/S2052520617013646","","x-ray","0.71073","MoKα","","0.0537","0.0499","","","0.131","0.1342","","","","","","1.109","","","","has coordinates","246115","2020-10-21","18:00:00",""
"2021896","11.337","0.0013","3.8244","0.0005","6.9946","0.0008","90","","100.308","0.012","90","","298.37","0.06","293","2","293","2","","","","","","","","3","C 1 2/m 1","-C 2y","12","","","","- O5 Rb2 Ti2 -","- O5 Rb2 Ti2 -","- O10 Rb4 Ti4 -","2","0.25","","Federicci, Rémi; Baptiste, Benoit; Finocchi, Fabio; Popa, Florin; Brohan, Luc; Béneut, Keevin; Giura, Paola; Rousse, Gwenaëlle; Descamps-Mandine, Armel; Douillard, Thierry; Shukla, Abhay; Leridon, Brigitte","The crystal structure of Rb2Ti2O5","Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials","2017","73","6","1142","","10.1107/S2052520617013646","","x-ray","0.71073","MoKα","","0.0293","0.0279","","","0.0714","0.0725","","","","","","1.173","","","","has coordinates","246115","2020-10-21","18:00:00",""
"2021897","11.3419","0.0012","3.8198","0.0005","7.0103","0.0008","90","","100.298","0.011","90","","298.82","0.06","400","","400","","","","","","","","","3","C 1 2/m 1","-C 2y","12","","","","- O5 Rb2 Ti2 -","- O5 Rb2 Ti2 -","- O10 Rb4 Ti4 -","2","0.25","","Federicci, Rémi; Baptiste, Benoit; Finocchi, Fabio; Popa, Florin; Brohan, Luc; Béneut, Keevin; Giura, Paola; Rousse, Gwenaëlle; Descamps-Mandine, Armel; Douillard, Thierry; Shukla, Abhay; Leridon, Brigitte","The crystal structure of Rb2Ti2O5","Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials","2017","73","6","1142","","10.1107/S2052520617013646","","x-ray","0.71073","MoKα","","0.04","0.0353","","","0.0893","0.0918","","","","","","1.081","","","","has coordinates","246115","2020-10-21","18:00:00",""
"2021898","20.6578","0.0006","8.922","0.0002","13.9144","0.0005","90","","129.181","0.001","90","","1987.92","0.11","290","","290","","","","","","","","","6","C 1 2/c 1","-C 2yc","15","","2,4,6-triaminopyrimidinium(1+) hydrogen trioxofluorophosphate(1-) (0.73) : 2,4,6-triaminopyrimidinium(2+) trioxofluorophosphate(2-) (0.27) monohydrate","","- C4 H11 F N5 O4 P -","- C4 H11 F N5 O4 P -","- C32 H88 F8 N40 O32 P8 -","8","1","","Matulková, Irena; Fábry, Jan; Němec, Ivan; Císařová, Ivana; Vaněk, Přemysl","Migrating hydrogen in 2,4,6-triaminopyrimidinium(1+) x hydrogen trioxofluorophosphate(−) x monohydrate/2,4,6-triaminopyrimidinium(2+)1‒x trioxofluorophosphate(2‒)1‒x monohydrate (0.0 < x < 0.73) with changing temperature","Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials","2017","73","6","1114","","10.1107/S2052520617014007","","x-ray","0.71073","MoKα","","0.059","0.0377","","","0.0819","0.0861","","","","2.04","2.04","1.83","","","","has coordinates","246117","2020-10-21","18:00:00",""
"2021899","20.6416","0.0007","8.9068","0.0002","13.9075","0.0005","90","","129.118","0.001","90","","1983.77","0.11","280","","280","","","","","","","","","6","C 1 2/c 1","-C 2yc","15","","2,4,6-triaminopyrimidinium(1+) hydrogen trioxofluorophosphate(1-) (0.70) : 2,4,6-triaminopyrimidinium(2+) trioxofluorophosphate(2-) (0.30) monohydrate","","- C4 H11 F N5 O4 P -","- C4 H11 F N5 O4 P -","- C32 H88 F8 N40 O32 P8 -","8","1","","Matulková, Irena; Fábry, Jan; Němec, Ivan; Císařová, Ivana; Vaněk, Přemysl","Migrating hydrogen in 2,4,6-triaminopyrimidinium(1+) x hydrogen trioxofluorophosphate(−) x monohydrate/2,4,6-triaminopyrimidinium(2+)1‒x trioxofluorophosphate(2‒)1‒x monohydrate (0.0 < x < 0.73) with changing temperature","Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials","2017","73","6","1114","","10.1107/S2052520617014007","","x-ray","0.71073","MoKα","","0.0536","0.0356","","","0.083","0.0866","","","","2.15","2.15","1.93","","","","has coordinates","246117","2020-10-21","18:00:00",""
"2021900","20.6339","0.0007","8.8975","0.0002","13.9054","0.0004","90","","129.096","0.001","90","","1981.28","0.1","270","","270","","","","","","","","","6","C 1 2/c 1","-C 2yc","15","","2,4,6-triaminopyrimidinium(1+) hydrogen trioxofluorophosphate(1-) (0.67) : 2,4,6-triaminopyrimidinium(2+) trioxofluorophosphate(2-) (0.33) monohydrate","","- C4 H11 F N5 O4 P -","- C4 H11 F N5 O4 P -","- C32 H88 F8 N40 O32 P8 -","8","1","","Matulková, Irena; Fábry, Jan; Němec, Ivan; Císařová, Ivana; Vaněk, Přemysl","Migrating hydrogen in 2,4,6-triaminopyrimidinium(1+) x hydrogen trioxofluorophosphate(−) x monohydrate/2,4,6-triaminopyrimidinium(2+)1‒x trioxofluorophosphate(2‒)1‒x monohydrate (0.0 < x < 0.73) with changing temperature","Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials","2017","73","6","1114","","10.1107/S2052520617014007","","x-ray","0.71073","MoKα","","0.0484","0.0345","","","0.0802","0.0824","","","","2.23","2.23","2.02","","","","has coordinates","246117","2020-10-21","18:00:00",""
"2021901","20.6096","0.0007","8.8814","0.0003","13.8865","0.0004","90","","129.047","0.001","90","","1974.05","0.11","260","","260","","","","","","","","","6","C 1 2/c 1","-C 2yc","15","","2,4,6-triaminopyrimidinium(1+) hydrogen trioxofluorophosphate(1-) (0.61) : 2,4,6-triaminopyrimidinium(2+) trioxofluorophosphate(2-) (0.39) monohydrate","","- C4 H11 F N5 O4 P -","- C4 H11 F N5 O4 P -","- C32 H88 F8 N40 O32 P8 -","8","1","","Matulková, Irena; Fábry, Jan; Němec, Ivan; Císařová, Ivana; Vaněk, Přemysl","Migrating hydrogen in 2,4,6-triaminopyrimidinium(1+) x hydrogen trioxofluorophosphate(−) x monohydrate/2,4,6-triaminopyrimidinium(2+)1‒x trioxofluorophosphate(2‒)1‒x monohydrate (0.0 < x < 0.73) with changing temperature","Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials","2017","73","6","1114","","10.1107/S2052520617014007","","x-ray","0.71073","MoKα","","0.041","0.0333","","","0.0819","0.0837","","","","2.49","2.49","2.33","","","","has coordinates","246117","2020-10-21","18:00:00",""
"2021902","20.5877","0.0006","8.8673","0.0002","13.8912","0.0004","90","","128.997","0.001","90","","1970.88","0.1","250","","250","","","","","","","","","6","C 1 2/c 1","-C 2yc","15","","2,4,6-triaminopyrimidinium(1+) hydrogen trioxofluorophosphate(1-) (0.60) : 2,4,6-triaminopyrimidinium(2+) trioxofluorophosphate(2-) (0.40) monohydrate","","- C4 H11 F N5 O4 P -","- C4 H11 F N5 O4 P -","- C32 H88 F8 N40 O32 P8 -","8","1","","Matulková, Irena; Fábry, Jan; Němec, Ivan; Císařová, Ivana; Vaněk, Přemysl","Migrating hydrogen in 2,4,6-triaminopyrimidinium(1+) x hydrogen trioxofluorophosphate(−) x monohydrate/2,4,6-triaminopyrimidinium(2+)1‒x trioxofluorophosphate(2‒)1‒x monohydrate (0.0 < x < 0.73) with changing temperature","Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials","2017","73","6","1114","","10.1107/S2052520617014007","","x-ray","0.71073","MoKα","","0.0477","0.0344","","","0.0766","0.0788","","","","2.09","2.09","1.91","","","","has coordinates","246117","2020-10-21","18:00:00",""
"2021903","20.5748","0.0007","8.853","0.0003","13.8869","0.0009","90","","128.962","0.001","90","","1966.83","0.16","240","","240","","","","","","","","","6","C 1 2/c 1","-C 2yc","15","","(2,4,6-triaminopyrimidinium(1+)) hydrogen trioxofluorophosphate(1-) (0.64) : (2,4,6-triaminopyrimidinium(2+)) trioxofluorophosphate(2-) (0.36) monohydrate","","- C4 H11 F N5 O4 P -","- C4 H11 F N5 O4 P -","- C32 H88 F8 N40 O32 P8 -","8","1","","Matulková, Irena; Fábry, Jan; Němec, Ivan; Císařová, Ivana; Vaněk, Přemysl","Migrating hydrogen in 2,4,6-triaminopyrimidinium(1+) x hydrogen trioxofluorophosphate(−) x monohydrate/2,4,6-triaminopyrimidinium(2+)1‒x trioxofluorophosphate(2‒)1‒x monohydrate (0.0 < x < 0.73) with changing temperature","Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials","2017","73","6","1114","","10.1107/S2052520617014007","","x-ray","0.71073","MoKα","","0.0537","0.0352","","","0.0778","0.0816","","","","1.99","1.99","1.8","","","","has coordinates","246117","2020-10-21","18:00:00",""
"2021904","20.5719","0.0006","8.8396","0.0002","13.9003","0.0004","90","","128.924","0.001","90","","1966.53","0.1","230","","230","","","","","","","","","6","C 1 2/c 1","-C 2yc","15","","2,4,6-triaminopyrimidinium(1+) hydrogen trioxofluorophosphate(1-) (0.59) : 2,4,6-triaminopyrimidinium(2+) trioxofluorophosphate(2-) (0.41) monohydrate","","- C4 H11 F N5 O4 P -","- C4 H11 F N5 O4 P -","- C32 H88 F8 N40 O32 P8 -","8","1","","Matulková, Irena; Fábry, Jan; Němec, Ivan; Císařová, Ivana; Vaněk, Přemysl","Migrating hydrogen in 2,4,6-triaminopyrimidinium(1+) x hydrogen trioxofluorophosphate(−) x monohydrate/2,4,6-triaminopyrimidinium(2+)1‒x trioxofluorophosphate(2‒)1‒x monohydrate (0.0 < x < 0.73) with changing temperature","Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials","2017","73","6","1114","","10.1107/S2052520617014007","","x-ray","0.71073","MoKα","","0.0455","0.0339","","","0.08","0.0823","","","","2.17","2.17","2","","","","has coordinates","246117","2020-10-21","18:00:00",""
"2021905","20.5473","0.0007","8.8249","0.0002","13.8851","0.0005","90","","128.914","0.001","90","","1959.04","0.11","220","","220","","","","","","","","","6","C 1 2/c 1","-C 2yc","15","","2,4,6-triaminopyrimidinium(1+) hydrogen trioxofluorophosphate(1-) (0.56) : 2,4,6-triaminopyrimidinium(2+) trioxofluorophosphate(2-) (0.44) monohydrate","","- C4 H11 F N5 O4 P -","- C4 H11 F N5 O4 P -","- C32 H88 F8 N40 O32 P8 -","8","1","","Matulková, Irena; Fábry, Jan; Němec, Ivan; Císařová, Ivana; Vaněk, Přemysl","Migrating hydrogen in 2,4,6-triaminopyrimidinium(1+) x hydrogen trioxofluorophosphate(−) x monohydrate/2,4,6-triaminopyrimidinium(2+)1–x trioxofluorophosphate(2–)1–x monohydrate (0.0 < x < 0.73) with changing temperature","Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials","2017","73","6","1114","","10.1107/S2052520617014007","","x-ray","0.71073","MoKα","","0.0462","0.0337","","","0.0767","0.079","","","","2.12","2.12","1.93","","","","has coordinates","287890","2023-11-30","15:26:28",""
"2021906","20.5418","0.0007","8.812","0.0002","13.8845","0.0009","90","","128.89","0.001","90","","1956.23","0.15","210","","210","","","","","","","","","6","C 1 2/c 1","-C 2yc","15","","2,4,6-triaminopyrimidinium(2+) trioxofluorophosphate(2-) monohydrate","","- C4 H11 F N5 O4 P -","- C4 H11 F N5 O4 P -","- C32 H88 F8 N40 O32 P8 -","8","1","","Matulková, Irena; Fábry, Jan; Němec, Ivan; Císařová, Ivana; Vaněk, Přemysl","Migrating hydrogen in 2,4,6-triaminopyrimidinium(1+) x hydrogen trioxofluorophosphate(−) x monohydrate/2,4,6-triaminopyrimidinium(2+)1‒x trioxofluorophosphate(2‒)1‒x monohydrate (0.0 < x < 0.73) with changing temperature","Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials","2017","73","6","1114","","10.1107/S2052520617014007","","x-ray","0.71073","MoKα","","0.0433","0.0329","","","0.0772","0.0796","","","","2.17","2.17","2.02","","","","has coordinates","246117","2020-10-21","18:00:00",""
"2021907","20.5237","0.0006","8.8033","0.0002","13.8813","0.0004","90","","128.85","0.001","90","","1953.22","0.1","200","","200","","","","","","","","","6","C 1 2/c 1","-C 2yc","15","","2,4,6-triaminopyrimidinium(2+) fluorophosphonate(2-) monohydrate","","- C4 H11 F N5 O4 P -","- C4 H11 F N5 O4 P -","- C32 H88 F8 N40 O32 P8 -","8","1","","Matulková, Irena; Fábry, Jan; Němec, Ivan; Císařová, Ivana; Vaněk, Přemysl","Migrating hydrogen in 2,4,6-triaminopyrimidinium(1+) x hydrogen trioxofluorophosphate(−) x monohydrate/2,4,6-triaminopyrimidinium(2+)1‒x trioxofluorophosphate(2‒)1‒x monohydrate (0.0 < x < 0.73) with changing temperature","Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials","2017","73","6","1114","","10.1107/S2052520617014007","","x-ray","0.71073","MoKα","","0.0331","0.0289","","","0.0757","0.0768","","","","2.56","2.56","2.45","","","","has coordinates","246117","2020-10-21","18:00:00",""
"2021908","20.5134","0.0006","8.7963","0.0002","13.8768","0.0004","90","","128.806","0.001","90","","1951.27","0.1","190","","190","","","","","","","","","6","C 1 2/c 1","-C 2yc","15","","2,4,6-triaminopyrimidinium(2+) fluorophosphonate(2-) monohydrate","","- C4 H11 F N5 O4 P -","- C4 H11 F N5 O4 P -","- C32 H88 F8 N40 O32 P8 -","8","1","","Matulková, Irena; Fábry, Jan; Němec, Ivan; Císařová, Ivana; Vaněk, Přemysl","Migrating hydrogen in 2,4,6-triaminopyrimidinium(1+) x hydrogen trioxofluorophosphate(−) x monohydrate/2,4,6-triaminopyrimidinium(2+)1‒x trioxofluorophosphate(2‒)1‒x monohydrate (0.0 < x < 0.73) with changing temperature","Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials","2017","73","6","1114","","10.1107/S2052520617014007","","x-ray","0.71073","MoKα","","0.042","0.0323","","","0.0786","0.0808","","","","2.18","2.18","2.04","","","","has coordinates","246117","2020-10-21","18:00:00",""
"2021909","20.4891","0.0006","8.7848","0.0002","13.8632","0.0004","90","","128.781","0.001","90","","1945.18","0.1","180","","180","","","","","","","","","6","C 1 2/c 1","-C 2yc","15","","2,4,6-triaminopyrimidinium(2+) fluorophosphonate(2-) monohydrate","","- C4 H11 F N5 O4 P -","- C4 H11 F N5 O4 P -","- C32 H88 F8 N40 O32 P8 -","8","1","","Matulková, Irena; Fábry, Jan; Němec, Ivan; Císařová, Ivana; Vaněk, Přemysl","Migrating hydrogen in 2,4,6-triaminopyrimidinium(1+) x hydrogen trioxofluorophosphate(−) x monohydrate/2,4,6-triaminopyrimidinium(2+)1‒x trioxofluorophosphate(2‒)1‒x monohydrate (0.0 < x < 0.73) with changing temperature","Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials","2017","73","6","1114","","10.1107/S2052520617014007","","x-ray","0.71073","MoKα","","0.0451","0.0339","","","0.0775","0.0798","","","","2.11","2.11","1.97","","","","has coordinates","246117","2020-10-21","18:00:00",""
"2021910","20.5006","0.0007","8.7803","0.0002","13.8618","0.0005","90","","128.797","0.001","90","","1944.64","0.11","170","","170","","","","","","","","","6","C 1 2/c 1","-C 2yc","15","","2,4,6-triaminopyrimidinium(2+) fluorophosphonate(2-) monohydrate","","- C4 H11 F N5 O4 P -","- C4 H11 F N5 O4 P -","- C32 H88 F8 N40 O32 P8 -","8","1","","Matulková, Irena; Fábry, Jan; Němec, Ivan; Císařová, Ivana; Vaněk, Přemysl","Migrating hydrogen in 2,4,6-triaminopyrimidinium(1+) x hydrogen trioxofluorophosphate(−) x monohydrate/2,4,6-triaminopyrimidinium(2+)1‒x trioxofluorophosphate(2‒)1‒x monohydrate (0.0 < x < 0.73) with changing temperature","Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials","2017","73","6","1114","","10.1107/S2052520617014007","","x-ray","0.71073","MoKα","","0.0393","0.031","","","0.0743","0.0763","","","","2.13","2.13","2","","","","has coordinates","246117","2020-10-21","18:00:00",""
"2021911","20.4756","0.0007","8.7798","0.0003","13.8428","0.0005","90","","128.764","0.001","90","","1940.4","0.12","160","","160","","","","","","","","","6","C 1 2/c 1","-C 2yc","15","","2,4,6-triaminopyrimidinium(2+) fluorophosphonate(2-) monohydrate","","- C4 H11 F N5 O4 P -","- C4 H11 F N5 O4 P -","- C32 H88 F8 N40 O32 P8 -","8","1","","Matulková, Irena; Fábry, Jan; Němec, Ivan; Císařová, Ivana; Vaněk, Přemysl","Migrating hydrogen in 2,4,6-triaminopyrimidinium(1+) x hydrogen trioxofluorophosphate(−) x monohydrate/2,4,6-triaminopyrimidinium(2+)1‒x trioxofluorophosphate(2‒)1‒x monohydrate (0.0 < x < 0.73) with changing temperature","Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials","2017","73","6","1114","","10.1107/S2052520617014007","","x-ray","0.71073","MoKα","","0.0425","0.0315","","","0.0772","0.0795","","","","2.11","2.11","1.95","","","","has coordinates","246117","2020-10-21","18:00:00",""
"2021912","20.463","0.0006","8.7767","0.0002","13.8368","0.0005","90","","128.717","0.001","90","","1938.95","0.1","150","","150","","","","","","","","","6","C 1 2/c 1","-C 2yc","15","","2,4,6-triaminopyrimidinium(2+) fluorophosphonate(2-) monohydrate","","- C4 H11 F N5 O4 P -","- C4 H11 F N5 O4 P -","- C32 H88 F8 N40 O32 P8 -","8","1","","Matulková, Irena; Fábry, Jan; Němec, Ivan; Císařová, Ivana; Vaněk, Přemysl","Migrating hydrogen in 2,4,6-triaminopyrimidinium(1+) x hydrogen trioxofluorophosphate(−) x monohydrate/2,4,6-triaminopyrimidinium(2+)1‒x trioxofluorophosphate(2‒)1‒x monohydrate (0.0 < x < 0.73) with changing temperature","Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials","2017","73","6","1114","","10.1107/S2052520617014007","","x-ray","0.71073","MoKα","","0.0387","0.0305","","","0.0782","0.0802","","","","2.21","2.21","2.07","","","","has coordinates","246117","2020-10-21","18:00:00",""
"2021913","20.4273","0.0006","8.7714","0.0002","13.7988","0.0007","90","","128.623","0.001","90","","1931.62","0.12","100","","100","","","","","","","","","6","C 1 2/c 1","-C 2yc","15","","2,4,6-triaminopyrimidinium(2+) fluorophosphonate(2-) monohydrate","","- C4 H11 F N5 O4 P -","- C4 H11 F N5 O4 P -","- C32 H88 F8 N40 O32 P8 -","8","1","","Matulková, Irena; Fábry, Jan; Němec, Ivan; Císařová, Ivana; Vaněk, Přemysl","Migrating hydrogen in 2,4,6-triaminopyrimidinium(1+) x hydrogen trioxofluorophosphate(−) x monohydrate/2,4,6-triaminopyrimidinium(2+)1‒x trioxofluorophosphate(2‒)1‒x monohydrate (0.0 < x < 0.73) with changing temperature","Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials","2017","73","6","1114","","10.1107/S2052520617014007","","x-ray","0.71073","MoKα","","0.0326","0.0279","","","0.0733","0.0744","","","","2.26","2.26","2.16","","","","has coordinates","246117","2020-10-21","18:00:00",""
"2021914","4.101","0.002","11.892","0.007","13.092","0.008","93.491","0.009","97.769","0.01","90.28","0.01","631.4","0.6","298","2","298.15","","","","","","","","","4","P -1","-P 1","2","","","","- C14 H14 N2 O4 -","- C14 H14 N2 O4 -","- C28 H28 N4 O8 -","2","1","EB5067","Mishra, Risha; Pallepogu, Raghavaiah","Supramolecular heterosynthon assemblies of ortho-phenylenediamine with substituted aromatic carboxylic acids","Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials","2018","74","1","32","","10.1107/S2052520617014299","","","0.71073","MoKα","","0.0509","0.0443","","","0.1155","0.1218","","","","","","1.049","","","","has coordinates","246118","2020-10-21","18:00:00",""
"2021915","4.7832","0.0007","11.6783","0.0017","21.859","0.003","90","","93.999","0.002","90","","1218.1","0.3","298","2","298.15","","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","","","- C13 H14 N2 O3 -","- C13 H14 N2 O3 -","- C52 H56 N8 O12 -","4","1","","Mishra, Risha; Pallepogu, Raghavaiah","Supramolecular heterosynthon assemblies of ortho-phenylenediamine with substituted aromatic carboxylic acids","Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials","2018","74","1","32","","10.1107/S2052520617014299","","x-ray","0.71073","MoKα","","0.0583","0.0489","","","0.1233","0.131","","","","","","1.075","","","","has coordinates","246118","2020-10-21","18:00:00",""
"2021916","9.9374","0.0005","14.3212","0.0006","18.2929","0.0011","72.196","0.004","81.185","0.005","82.068","0.004","2437.9","0.2","298","2","298","2","","","","","","","","4","P -1","-P 1","2","","","","- C26 H28 N4 O6 -","- C26 H28 N4 O6 -","- C104 H112 N16 O24 -","4","2","EB5067","Mishra, Risha; Pallepogu, Raghavaiah","Supramolecular heterosynthon assemblies of ortho-phenylenediamine with substituted aromatic carboxylic acids","Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials","2018","74","1","32","","10.1107/S2052520617014299","","x-ray","1.54184","CuKα","","0.0617","0.0482","","","0.1233","0.1346","","","","","","1.039","","","","has coordinates","246118","2020-10-21","18:00:00",""
"2021917","8.881","0.002","6.0754","0.0016","11.995","0.003","90","","91.021","0.004","90","","647.1","0.3","298","2","298.15","","","","","","","","","4","P 1 21 1","P 2yb","4","","","","- C13 H13 N3 O4 -","- C13 H13 N3 O4 -","- C26 H26 N6 O8 -","2","1","EB5067","Mishra, Risha; Pallepogu, Raghavaiah","Supramolecular heterosynthon assemblies of ortho-phenylenediamine with substituted aromatic carboxylic acids","Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials","2018","74","1","32","","10.1107/S2052520617014299","","x-ray","0.71073","MoKα","","0.0645","0.0499","","","0.1161","0.1256","","","","","","1.041","","","","has coordinates","246118","2020-10-21","18:00:00",""
"2021918","11.9565","0.001","5.7973","0.0005","20.2355","0.0016","90","","96.805","0.001","90","","1392.8","0.2","298","2","298","2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","","","- C13 H12 N4 O6 -","- C13 H12 N4 O6 -","- C52 H48 N16 O24 -","4","1","","Mishra, Risha; Pallepogu, Raghavaiah","Supramolecular heterosynthon assemblies of ortho-phenylenediamine with substituted aromatic carboxylic acids","Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials","2018","74","1","32","","10.1107/S2052520617014299","","x-ray","0.71073","MoKα","","0.0463","0.0372","","","0.0961","0.1025","","","","","","1.032","","","","has coordinates","246118","2020-10-21","18:00:00",""
"2021919","8.8782","0.0013","6.9117","0.001","16.398","0.002","90","","98.288","0.006","90","","995.7","0.2","100","2","100","2","","","","","","","","3","C 1 2/c 1","-C 2yc","15","","","","- C12 H4 N4 -","- C12 H4 N4 -","- C48 H16 N16 -","4","0.5","","Shukla, Rahul; Ruzié, Christian; Schweicher, Guillaume; Kennedy, Alan R.; Geerts, Yves H.; Chopra, Deepak; Chattopadhyay, Basab","Insight from electron density and energy framework analysis on the structural features of F x -TCNQ (x = 0, 2, 4) family of molecules","Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials","2019","75","1","71","","10.1107/S2052520618017109","","","0.71073","MoKα","","0.0823","0.0462","","","0.1083","0.118","","","","","","1.06","","","","has coordinates","246120","2020-10-21","18:00:00",""
"2021920","9.8303","0.0009","5.4679","0.0005","19.2479","0.0017","90","","102.417","0.005","90","","1010.4","0.16","100","2","100","2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","","","- C12 H2 F2 N4 -","- C12 H2 F2 N4 -","- C48 H8 F8 N16 -","4","1","","Shukla, Rahul; Ruzié, Christian; Schweicher, Guillaume; Kennedy, Alan R.; Geerts, Yves H.; Chopra, Deepak; Chattopadhyay, Basab","Insight from electron density and energy framework analysis on the structural features of F x -TCNQ (x = 0, 2, 4) family of molecules","Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials","2019","75","1","71","","10.1107/S2052520618017109","","","0.71073","MoKα","","0.0798","0.0509","","","0.111","0.124","","","","","","1.045","","","","has coordinates","246120","2020-10-21","18:00:00",""
"2021921","10.1713","0.0019","5.867","0.0012","8.8512","0.0017","90","","106.969","0.007","90","","505.2","0.17","100","2","100","2","","","","","","","","4","C 1 2/m 1","-C 2y","12","","","","- C12 H2 F2 N4 -","- C12 H2 F2 N4 -","- C24 H4 F4 N8 -","2","0.25","","Shukla, Rahul; Ruzié, Christian; Schweicher, Guillaume; Kennedy, Alan R.; Geerts, Yves H.; Chopra, Deepak; Chattopadhyay, Basab","Insight from electron density and energy framework analysis on the structural features of F x -TCNQ (x = 0, 2, 4) family of molecules","Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials","2019","75","1","71","","10.1107/S2052520618017109","","","0.71073","MoKα","","0.0622","0.0469","","","0.1018","0.1091","","","","","","1.095","","","","has coordinates","246120","2020-10-21","18:00:00",""
"2021922","9.1905","0.0018","8.0558","0.0017","14.564","0.003","90","","90","","90","","1078.3","0.4","100","2","100","2","","","","","","","","3","P b c a","-P 2ac 2ab","61","","","","- C12 F4 N4 -","- C12 F4 N4 -","- C48 F16 N16 -","4","0.5","","Shukla, Rahul; Ruzié, Christian; Schweicher, Guillaume; Kennedy, Alan R.; Geerts, Yves H.; Chopra, Deepak; Chattopadhyay, Basab","Insight from electron density and energy framework analysis on the structural features of F x -TCNQ (x = 0, 2, 4) family of molecules","Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials","2019","75","1","71","","10.1107/S2052520618017109","","","0.71073","MoKα","","0.1403","0.0708","","","0.1147","0.133","","","","","","1.119","","","","has coordinates","246120","2020-10-21","18:00:00",""
"2021923","19.8403","0.0007","6.3303","0.0002","19.0314","0.0007","90","","90","","90","","2390.25","0.14","243","2","243","2","","","","","","","","5","P c a 21","P 2c -2ac","29","1, 2 diammonium penta-chloro bismuthate [(NH3)2(CH2)3]BiCl5","","","- C3 H12 Bi Cl5 N2 -","- C3 H12 Bi Cl5 N2 -","- C24 H96 Bi8 Cl40 N16 -","8","2","RA5062","Abdel-Aal, Seham K.; Abdel-Rahman, Ahmed S.; Gamal, Wafia M.; Abdel-Kader, Mohamed; Ayoub, Hany S.; El-Sherif, Ashraf F.; Kandeel, M. F.; Bozhko, S.; Yakimov, E. E.; Yakimov, E. B.","Crystal structure, vibrational spectroscopy and optical properties of a one-dimensional organic–inorganic hybrid perovskite of [NH3CH2CH(NH3)CH2]BiCl5","Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials","2019","75","5","880","","10.1107/S2052520619011314","","x-ray","0.71073","MoKα","","0.0315","0.0226","","","0.0393","0.0416","","","","","","1.051","","","","has coordinates","288248","2023-12-12","12:55:27",""
"2021924","28.7121","0.0003","28.7121","0.0003","28.7121","0.0003","90","","90","","90","","23669.8","0.4","293","","293","","","","","","","","","4","I a -3 d","-I 4bd 2c 3","230","","","","- C18 H33 Eu5 O18 -","- C18 H33 Eu5 O18 -","- C576 H1056 Eu160 O576 -","32","0.333333","","Abdallah, Amal; Ammar, Souad; Ban, Voraksmy; Sibille, Romain; Francois, Michel","Ab initio structure determination of [Eu5(C2H4O2)6(CH3CO2)3] n by X-ray powder diffraction","Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials","2018","74","6","592","","10.1107/S2052520618012982","powder diffraction","","0.776651","Synchrotron","","","","","","","","","0.076","68.1","","","","","","","has coordinates","246245","2020-10-21","18:00:00",""
"2022007","6.092","0.0003","3.4919","0.0002","11.8481","0.0005","90","","103.898","0.002","90","","244.66","0.02","100","1","100","1","","","","","","","","3","P 1 21/c 1","-P 2ybc","14","","","","- C H3 O3 -","- C H3 O3 -","- C4 H12 O12 -","4","1","","Jha, Kunal Kumar; Gruza, Barbara; Kumar, Prashant; Chodkiewicz, Michal Leszek; Dominiak, Paulina Maria","TAAM: a reliable and user friendly tool for hydrogen-atom location using routine X-ray diffraction data","Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials","2020","76","3","","","10.1107/S2052520620002917","","","0.71073","MoKα","","0.0132","0.0132","","","0.039","0.039","","","","","","1.1687","","","","has coordinates","250586","2020-10-21","18:00:00",""
"2022008","9.3255","0.001","5.4503","0.001","9.04","0.001","90","","101.474","0.001","90","","450.29","0.11","100","1","100","1","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","","","- C2 H2 N4 O3 -","- C2 H2 N4 O3 -","- C8 H8 N16 O12 -","4","1","","Jha, Kunal Kumar; Gruza, Barbara; Kumar, Prashant; Chodkiewicz, Michal Leszek; Dominiak, Paulina Maria","TAAM: a reliable and user friendly tool for hydrogen-atom location using routine X-ray diffraction data","Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials","2020","76","3","","","10.1107/S2052520620002917","","","0.56085","AgKα","","0.0151","0.0147","","","0.0395","0.0397","","","","","","1.0597","","","","has coordinates","250587","2020-10-21","18:00:00",""
"2022009","11.1055","0.0001","11.6712","0.0001","18.0627","0.0001","90","","102.675","0.0003","90","","2284.13","0.03","100","2","100","2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","","","- C33 H23 N O -","- C33 H23 N O -","- C132 H92 N4 O4 -","4","1","","Jha, Kunal Kumar; Gruza, Barbara; Kumar, Prashant; Chodkiewicz, Michal Leszek; Dominiak, Paulina Maria","TAAM: a reliable and user friendly tool for hydrogen-atom location using routine X-ray diffraction data","Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials","2020","76","3","","","10.1107/S2052520620002917","","","0.71073","MoKα","","0.0121","0.0115","","","0.0286","0.0288","","","","","","1.1353","","","","has coordinates","250588","2020-10-21","18:00:00",""
"2022010","9.659","0.001","9.672","0.001","10.739","0.001","90","","90","","90","","1003.26","0.17","123","2","123","2","","","","","","","","4","P 21 21 21","P 2ac 2ab","19","","","","- C6 H14 N2 O7 -","- C6 H14 N2 O7 -","- C24 H56 N8 O28 -","4","1","","Jha, Kunal Kumar; Gruza, Barbara; Kumar, Prashant; Chodkiewicz, Michal Leszek; Dominiak, Paulina Maria","TAAM: a reliable and user friendly tool for hydrogen-atom location using routine X-ray diffraction data","Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials","2020","76","3","","","10.1107/S2052520620002917","","","0.7107","MoKα","","0.0133","0.0133","","","0.0331","0.0331","","","","","","1.0274","","","","has coordinates","250589","2020-10-21","18:00:00",""
"2022011","9.902","0.003","9.248","0.003","10.166","0.002","90","","90","","90","","930.9","0.5","9","2","9","2","","","","","","","","4","P 21 21 21","P 2ac 2ab","19","","","","- C7 H13 N O5 -","- C7 H13 N O5 -","- C28 H52 N4 O20 -","4","1","","Jha, Kunal Kumar; Gruza, Barbara; Kumar, Prashant; Chodkiewicz, Michal Leszek; Dominiak, Paulina Maria","TAAM: a reliable and user friendly tool for hydrogen-atom location using routine X-ray diffraction data","Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials","2020","76","3","","","10.1107/S2052520620002917","","","0.5166","synchrotron","","0.0558","0.03","","","0.0449","0.0613","","","","","","0.9388","","","","has coordinates","250590","2020-10-21","18:00:00",""
"2022012","11.624","0.002","16.748","0.003","24.018","0.005","90","","90","","90","","4675.8","1.5","100","","100","","","","","","","","","4","P 21 21 21","P 2ac 2ab","19","","","","- C41 H77.768 N2 O15.884 -","- C41 H77.768 N2 O15.884 -","- C164 H311.072 N8 O63.536 -","4","1","","Jha, Kunal Kumar; Gruza, Barbara; Kumar, Prashant; Chodkiewicz, Michal Leszek; Dominiak, Paulina Maria","TAAM: a reliable and user friendly tool for hydrogen-atom location using routine X-ray diffraction data","Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials","2020","76","3","","","10.1107/S2052520620002917","","","0.56","synchrotron","","0.023","0.023","","","0.0592","0.0592","","","","","","1.0854","","","","has coordinates","250591","2020-10-21","18:00:00",""
"2022013","5.2951","0.0003","8.1213","0.0004","27.256","0.002","90","","90","","90","","1172.09","0.12","100","","100","","","","","","","","","4","P 21 21 21","P 2ac 2ab","19","","","","- C12 H14 N2 O4 -","- C12 H14 N2 O4 -","- C48 H56 N8 O16 -","4","1","","Jha, Kunal Kumar; Gruza, Barbara; Kumar, Prashant; Chodkiewicz, Michal Leszek; Dominiak, Paulina Maria","TAAM: a reliable and user friendly tool for hydrogen-atom location using routine X-ray diffraction data","Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials","2020","76","3","","","10.1107/S2052520620002917","","","0.54","Synchrotron","","0.0204","0.0201","","","0.0484","0.0485","","","","","","1.0996","","","","has coordinates","250592","2020-10-21","18:00:00",""
"2022014","11.379","0.0002","10.5694","0.0002","13.1314","0.0002","90","","90","","90","","1579.3","0.05","120","0.2","120","0.2","","","","","","","","4","P b c a","-P 2ac 2ab","61","","","","- C3 H6 N6 O6 -","- C3 H6 N6 O6 -","- C24 H48 N48 O48 -","8","1","","Jha, Kunal Kumar; Gruza, Barbara; Kumar, Prashant; Chodkiewicz, Michal Leszek; Dominiak, Paulina Maria","TAAM: a reliable and user friendly tool for hydrogen-atom location using routine X-ray diffraction data","Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials","2020","76","3","","","10.1107/S2052520620002917","","","0.71073","MoKα","","0.0219","0.0219","","","0.0552","0.0552","","","","","","1.038","","","","has coordinates","250593","2020-10-21","18:00:00",""
"2022015","10.7764","0.001","9.1947","0.0009","4.7788","0.0005","90","","106.87","0.02","90","","453.13","0.09","20","","20","","","","","","","","","4","P 1 21/a 1","-P 2yab","14","","","","- C3 H7 N O3 -","- C3 H7 N O3 -","- C12 H28 N4 O12 -","4","1","","Jha, Kunal Kumar; Gruza, Barbara; Kumar, Prashant; Chodkiewicz, Michal Leszek; Dominiak, Paulina Maria","TAAM: a reliable and user friendly tool for hydrogen-atom location using routine X-ray diffraction data","Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials","2020","76","3","","","10.1107/S2052520620002917","","","0.71073","MoKα","","0.0159","0.0148","","","0.0359","0.0362","","","","","","0.9499","","","","has coordinates","250594","2020-10-21","18:00:00",""
"2022016","7.2934","0.0002","7.8145","0.0002","10.2181","0.0003","87.055","0.001","70.569","0.001","72.898","0.001","524.22","0.03","110","0.1","110","0.1","","","","","","","","5","P -1","-P 1","2","","","","- C9 H14 N2 O2 S -","- C9 H14 N2 O2 S -","- C18 H28 N4 O4 S2 -","2","1","","Jha, Kunal Kumar; Gruza, Barbara; Kumar, Prashant; Chodkiewicz, Michal Leszek; Dominiak, Paulina Maria","TAAM: a reliable and user friendly tool for hydrogen-atom location using routine X-ray diffraction data","Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials","2020","76","3","","","10.1107/S2052520620002917","","","0.71073","MoKα","","0.0256","0.0256","","","0.019","0.019","","","","","","1.0767","","","","has coordinates","250595","2020-10-21","18:00:00",""
"2022017","11.827","0.002","7.875","0.002","23.504","0.005","90","","90","","90","","2189.1","0.8","100","2","100","2","","","","","","","","4","P b c a","-P 2ac 2ab","61","","","","- C14 H11 N O2 -","- C14 H11 N O2 -","- C112 H88 N8 O16 -","8","1","","Jha, Kunal Kumar; Gruza, Barbara; Kumar, Prashant; Chodkiewicz, Michal Leszek; Dominiak, Paulina Maria","TAAM: a reliable and user friendly tool for hydrogen-atom location using routine X-ray diffraction data","Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials","2020","76","3","","","10.1107/S2052520620002917","","","0.6","synchrotron","","0.0322","0.0269","","","0.0652","0.0674","","","","","","1.108","","","","has coordinates","250596","2020-10-21","18:00:00",""
"2022018","5.789","0.0008","5.9387","0.0007","12.2516","0.0014","90","","90","","90","","421.2","0.09","23","1","23","1","","","","","","","","4","P 21 21 21","P 2ac 2ab","19","","","","- C3 H7 N O2 -","- C3 H7 N O2 -","- C12 H28 N4 O8 -","4","1","","Jha, Kunal Kumar; Gruza, Barbara; Kumar, Prashant; Chodkiewicz, Michal Leszek; Dominiak, Paulina Maria","TAAM: a reliable and user friendly tool for hydrogen-atom location using routine X-ray diffraction data","Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials","2020","76","3","","","10.1107/S2052520620002917","","","0.71073","MoKα","","0.0102","0.0101","","","0.0238","0.0239","","","","","","1.2342","","","","has coordinates","250597","2020-10-21","18:00:00",""
"2022019","6.0954","0.0002","3.4948","0.0001","11.8499","0.0003","90","","103.939","0.0009","90","","244.996","0.012","100","1","100","1","","","","","","","","3","P 1 21/c 1","-P 2ybc","14","","","","- C H3 O3 -","- C H3 O3 -","- C4 H12 O12 -","4","1","","Jha, Kunal Kumar; Gruza, Barbara; Kumar, Prashant; Chodkiewicz, Michal Leszek; Dominiak, Paulina Maria","TAAM: a reliable and user friendly tool for hydrogen-atom location using routine X-ray diffraction data","Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials","2020","76","3","","","10.1107/S2052520620002917","","","0.71073","MoKα","","0.0176","0.0176","","","0.0467","0.0467","","","","","","1.2389","","","","has coordinates","250598","2020-10-21","18:00:00",""
"2022020","13.089","0.002","5.329","0.001","15.921","0.006","90","","108.57","0.02","90","","1052.7","0.5","100","5","100","5","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","","","- C8 H16 N2 O3 S -","- C8 H16 N2 O3 S -","- C32 H64 N8 O12 S4 -","4","1","","Jha, Kunal Kumar; Gruza, Barbara; Kumar, Prashant; Chodkiewicz, Michal Leszek; Dominiak, Paulina Maria","TAAM: a reliable and user friendly tool for hydrogen-atom location using routine X-ray diffraction data","Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials","2020","76","3","","","10.1107/S2052520620002917","","","0.7107","MoKα","","0.0374","0.0259","","","0.0451","0.0507","","","","","","1.0578","","","","has coordinates","250599","2020-10-21","18:00:00",""
"2022021","9.866","0.007","9.25","0.007","10.149","0.006","90","","90","","90","","926.2","1.1","50","2","50","2","","","","","","","","4","P 21 21 21","P 2ac 2ab","19","","","","- C7 H13 N O5 -","- C7 H13 N O5 -","- C28 H52 N4 O20 -","4","1","","Jha, Kunal Kumar; Gruza, Barbara; Kumar, Prashant; Chodkiewicz, Michal Leszek; Dominiak, Paulina Maria","TAAM: a reliable and user friendly tool for hydrogen-atom location using routine X-ray diffraction data","Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials","2020","76","3","","","10.1107/S2052520620002917","","","0.5166","synchrotron","","0.0273","0.0247","","","0.051","0.0516","","","","","","1.0882","","","","has coordinates","250600","2020-10-21","18:00:00",""
"2022022","6.095","0.0005","3.4881","0.0003","11.8462","0.0009","90","","103.842","0.003","90","","244.54","0.03","100","1","100","1","","","","","","","","3","P 1 21/c 1","-P 2ybc","14","","","","- C H3 O3 -","- C H3 O3 -","- C4 H12 O12 -","4","1","","Jha, Kunal Kumar; Gruza, Barbara; Kumar, Prashant; Chodkiewicz, Michal Leszek; Dominiak, Paulina Maria","TAAM: a reliable and user friendly tool for hydrogen-atom location using routine X-ray diffraction data","Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials","2020","76","3","","","10.1107/S2052520620002917","","","0.71073","MoKα","","0.0179","0.0179","","","0.0542","0.0542","","","","","","1.5736","","","","has coordinates","250601","2020-10-21","18:00:00",""
"2022023","7.984","0.002","9.535","0.003","18.352","0.005","90","","90","","90","","1397.1","0.7","23","2","23","2","","","","","","","","4","P 21 21 21","P 2ac 2ab","19","","","","- C13 H19 N3 O6 -","- C13 H19 N3 O6 -","- C52 H76 N12 O24 -","4","1","","Jha, Kunal Kumar; Gruza, Barbara; Kumar, Prashant; Chodkiewicz, Michal Leszek; Dominiak, Paulina Maria","TAAM: a reliable and user friendly tool for hydrogen-atom location using routine X-ray diffraction data","Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials","2020","76","3","","","10.1107/S2052520620002917","","","0.7107","MoKα","","0.0356","0.0356","","","0.0425","0.0425","","","","","","0.9844","","","","has coordinates","250602","2020-10-21","18:00:00",""
"2022024","12.925","0.003","8.273","0.002","23.954","0.005","90","","90","","90","","2561.4","1","100","2","100","2","","","","","","","","4","P b c a","-P 2ac 2ab","61","","","","- C16 H11 N O3 -","- C16 H11 N O3 -","- C128 H88 N8 O24 -","8","1","","Jha, Kunal Kumar; Gruza, Barbara; Kumar, Prashant; Chodkiewicz, Michal Leszek; Dominiak, Paulina Maria","TAAM: a reliable and user friendly tool for hydrogen-atom location using routine X-ray diffraction data","Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials","2020","76","3","","","10.1107/S2052520620002917","","","0.6","synchrotron","","0.0369","0.031","","","0.082","0.0856","","","","","","1.0595","","","","has coordinates","250603","2020-10-21","18:00:00",""
"2022025","5.578","0.0006","5.578","0.0006","4.686","0.0007","90","","90","","90","","145.8","0.03","123","2","123","2","","","","","","","","4","P -4 21 m","P -4 2ab","113","","","","- C H4 N2 O -","- C H4 N2 O -","- C2 H8 N4 O2 -","2","0.25","","Jha, Kunal Kumar; Gruza, Barbara; Kumar, Prashant; Chodkiewicz, Michal Leszek; Dominiak, Paulina Maria","TAAM: a reliable and user friendly tool for hydrogen-atom location using routine X-ray diffraction data","Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials","2020","76","3","","","10.1107/S2052520620002917","","","0.5996","synchrotron","","0.0276","0.0171","","","0.0445","0.0446","","","","","","0.6809","","","","has coordinates","250604","2020-10-21","18:00:00",""
"2022026","7.2359","0.0005","7.3713","0.0005","9.4768","0.0007","90","","98.403","0.01","90","","500.05","0.06","90","2","90","2","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","","","- C2 H5 N3 O S -","- C2 H5 N3 O S -","- C8 H20 N12 O4 S4 -","4","1","","Jha, Kunal Kumar; Gruza, Barbara; Kumar, Prashant; Chodkiewicz, Michal Leszek; Dominiak, Paulina Maria","TAAM: a reliable and user friendly tool for hydrogen-atom location using routine X-ray diffraction data","Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials","2020","76","3","","","10.1107/S2052520620002917","","","0.71073","MoKα","","0.0215","0.0186","","","0.0467","0.0477","","","","","","1.0492","","","","has coordinates","250605","2020-10-21","18:00:00",""
"2022027","5.4491","0.0003","7.3962","0.0004","8.1337","0.0004","79.382","0.004","73.191","0.005","69.544","0.005","292.75","0.03","100","","100","","","","","","","","","5","P 1","P 1","1","","","","- C6 H18 Cl2 N2 O4 -","- C6 H18 Cl2 N2 O4 -","- C6 H18 Cl2 N2 O4 -","1","1","","Jha, Kunal Kumar; Gruza, Barbara; Kumar, Prashant; Chodkiewicz, Michal Leszek; Dominiak, Paulina Maria","TAAM: a reliable and user friendly tool for hydrogen-atom location using routine X-ray diffraction data","Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials","2020","76","3","","","10.1107/S2052520620002917","","","0.7107","MoKα","","0.0175","0.0172","","","0.0407","0.0408","","","","","","1.0353","","","","has coordinates","250606","2020-10-21","18:00:00",""
"2022028","9.853","0.004","9.251","0.005","10.145","0.002","90","","90","","90","","924.7","0.7","30","2","30","2","","","","","","","","4","P 21 21 21","P 2ac 2ab","19","","","","- C7 H13 N O5 -","- C7 H13 N O5 -","- C28 H52 N4 O20 -","4","1","","Jha, Kunal Kumar; Gruza, Barbara; Kumar, Prashant; Chodkiewicz, Michal Leszek; Dominiak, Paulina Maria","TAAM: a reliable and user friendly tool for hydrogen-atom location using routine X-ray diffraction data","Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials","2020","76","3","","","10.1107/S2052520620002917","","","0.5166","synchrotron","","0.03","0.0263","","","0.0546","0.0555","","","","","","1.0868","","","","has coordinates","250607","2020-10-21","18:00:00",""
"2022029","9.884","0.006","9.253","0.006","10.155","0.003","90","","90","","90","","928.7","0.9","75","2","75","2","","","","","","","","4","P 21 21 21","P 2ac 2ab","19","","","","- C7 H13 N O5 -","- C7 H13 N O5 -","- C28 H52 N4 O20 -","4","1","","Jha, Kunal Kumar; Gruza, Barbara; Kumar, Prashant; Chodkiewicz, Michal Leszek; Dominiak, Paulina Maria","TAAM: a reliable and user friendly tool for hydrogen-atom location using routine X-ray diffraction data","Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials","2020","76","3","","","10.1107/S2052520620002917","","","0.5166","synchrotron","","0.0307","0.0267","","","0.0679","0.0691","","","","","","1.0666","","","","has coordinates","250608","2020-10-21","18:00:00",""
"2022030","7.4541","0.0015","9.4918","0.0019","9.7287","0.0019","90","","90","","90","","688.3","0.2","50","2","50","2","","","","","","","","4","P 21 21 21","P 2ac 2ab","19","","","","- C5 H10 N2 O3 -","- C5 H10 N2 O3 -","- C20 H40 N8 O12 -","4","1","","Jha, Kunal Kumar; Gruza, Barbara; Kumar, Prashant; Chodkiewicz, Michal Leszek; Dominiak, Paulina Maria","TAAM: a reliable and user friendly tool for hydrogen-atom location using routine X-ray diffraction data","Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials","2020","76","3","","","10.1107/S2052520620002917","","","0.5259","synchrotron","","0.0137","0.0132","","","0.0321","0.0322","","","","","","1.0669","","","","has coordinates","250609","2020-10-21","18:00:00",""
"2022031","7.431","0.006","13.769","0.009","14.944","0.013","90","","90","","90","","1529","2","25","","25","","","","","","","","","4","P 21 21 21","P 2ac 2ab","19","","","","- C17 H21 N O4 -","- C17 H21 N O4 -","- C68 H84 N4 O16 -","4","1","","Jha, Kunal Kumar; Gruza, Barbara; Kumar, Prashant; Chodkiewicz, Michal Leszek; Dominiak, Paulina Maria","TAAM: a reliable and user friendly tool for hydrogen-atom location using routine X-ray diffraction data","Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials","2020","76","3","","","10.1107/S2052520620002917","","","0.7107","MoKa","","0.0178","0.0147","","","0.0318","0.0324","","","","","","0.7185","","","","has coordinates","250610","2020-10-21","18:00:00",""
"2022032","6.0988","0.0002","3.4954","0.0001","11.8455","0.0004","90","","103.927","0.002","90","","245.096","0.014","100","1","100","1","","","","","","","","3","P 1 21/c 1","-P 2ybc","14","","","","- C H3 O3 -","- C H3 O3 -","- C4 H12 O12 -","4","1","","Jha, Kunal Kumar; Gruza, Barbara; Kumar, Prashant; Chodkiewicz, Michal Leszek; Dominiak, Paulina Maria","TAAM: a reliable and user friendly tool for hydrogen-atom location using routine X-ray diffraction data","Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials","2020","76","3","","","10.1107/S2052520620002917","","","0.71073","MoKα","","0.0203","0.0203","","","0.0523","0.0523","","","","","","1.2128","","","","has coordinates","250611","2020-10-21","18:00:00",""
"2022033","6.0939","0.0003","3.4965","0.0002","11.8441","0.0005","90","","103.951","0.002","90","","244.92","0.02","100","1","100","1","","","","","","","","3","P 1 21/c 1","-P 2ybc","14","","","","- C H3 O3 -","- C H3 O3 -","- C4 H12 O12 -","4","1","","Jha, Kunal Kumar; Gruza, Barbara; Kumar, Prashant; Chodkiewicz, Michal Leszek; Dominiak, Paulina Maria","TAAM: a reliable and user friendly tool for hydrogen-atom location using routine X-ray diffraction data","Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials","2020","76","3","","","10.1107/S2052520620002917","","","0.71073","MoKα","","0.0172","0.0172","","","0.0446","0.0446","","","","","","1.1938","","","","has coordinates","250612","2020-10-21","18:00:00",""
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"2022035","7.7161","0.0008","9.8337","0.001","7.5131","0.0008","90","","100.523","0.005","90","","560.49","0.1","90","0.2","90","0.2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","","","- C4 H7 N3 O2 -","- C4 H7 N3 O2 -","- C16 H28 N12 O8 -","4","1","","Jha, Kunal Kumar; Gruza, Barbara; Kumar, Prashant; Chodkiewicz, Michal Leszek; Dominiak, Paulina Maria","TAAM: a reliable and user friendly tool for hydrogen-atom location using routine X-ray diffraction data","Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials","2020","76","3","","","10.1107/S2052520620002917","","","0.71073","MoKa","","0.0284","0.0227","","","0.0553","0.0591","","","","","","1.209","","","","has coordinates","250614","2020-10-21","18:00:00",""
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"2022037","7.4587","0.0007","9.4928","0.0009","9.725","0.0009","90","","90","","90","","688.57","0.11","100","2","100","2","","","","","","","","4","P 21 21 21","P 2ac 2ab","19","","","","- C5 H10 N2 O3 -","- C5 H10 N2 O3 -","- C20 H40 N8 O12 -","4","1","","Jha, Kunal Kumar; Gruza, Barbara; Kumar, Prashant; Chodkiewicz, Michal Leszek; Dominiak, Paulina Maria","TAAM: a reliable and user friendly tool for hydrogen-atom location using routine X-ray diffraction data","Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials","2020","76","3","","","10.1107/S2052520620002917","","","0.5259","synchrotron","","0.0154","0.0152","","","0.0345","0.0346","","","","","","1.1898","","","","has coordinates","250616","2020-10-21","18:00:00",""
"2022038","8.5755","0.0003","10.1627","0.0003","14.2676","0.0002","90","","95.249","0.002","90","","1238.21","0.06","100","1","100","1","","","","","","","","4","P 1 21/n 1","-P 2yn","14","","","","- C16 H17 N O2 -","- C16 H17 N O2 -","- C64 H68 N4 O8 -","4","1","","Jha, Kunal Kumar; Gruza, Barbara; Kumar, Prashant; Chodkiewicz, Michal Leszek; Dominiak, Paulina Maria","TAAM: a reliable and user friendly tool for hydrogen-atom location using routine X-ray diffraction data","Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials","2020","76","3","","","10.1107/S2052520620002917","","","0.71073","MoKα","","0.0394","0.023","","","0.0432","0.0577","","","","","","1.0322","","","","has coordinates","250617","2020-10-21","18:00:00",""
"2022039","11.4425","0.0003","10.6106","0.0003","13.1558","0.0004","90","","90","","90","","1597.27","0.08","20","0.1","20","0.1","","","","","","","","4","P b c a","-P 2ac 2ab","61","","","","- C3 H6 N6 O6 -","- C3 H6 N6 O6 -","- C24 H48 N48 O48 -","8","1","","Jha, Kunal Kumar; Gruza, Barbara; Kumar, Prashant; Chodkiewicz, Michal Leszek; Dominiak, Paulina Maria","TAAM: a reliable and user friendly tool for hydrogen-atom location using routine X-ray diffraction data","Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials","2020","76","3","","","10.1107/S2052520620002917","","","0.71073","MoKα","","0.0275","0.0275","","","0.0677","0.0677","","","","","","1.0758","","","","has coordinates","250618","2020-10-21","18:00:00",""
"2022040","6.825","0.0014","9.042","0.0018","21.728","0.004","90","","90","","90","","1340.9","0.5","100","","100","","","","","","","","","4","P 21 21 21","P 2ac 2ab","19","","","","- C11 H21 N3 O5 -","- C11 H21 N3 O5 -","- C44 H84 N12 O20 -","4","1","","Jha, Kunal Kumar; Gruza, Barbara; Kumar, Prashant; Chodkiewicz, Michal Leszek; Dominiak, Paulina Maria","TAAM: a reliable and user friendly tool for hydrogen-atom location using routine X-ray diffraction data","Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials","2020","76","3","","","10.1107/S2052520620002917","","","0.56","Synchrotron","","0.0333","0.0261","","","0.0451","0.0462","","","","","","1.2975","","","","has coordinates","250619","2020-10-21","18:00:00",""
"2022041","6.0937","0.0004","3.4929","0.0002","11.8533","0.0007","90","","103.948","0.002","90","","244.85","0.03","100","1","100","1","","","","","","","","3","P 1 21/c 1","-P 2ybc","14","","","","- C H3 O3 -","- C H3 O3 -","- C4 H12 O12 -","4","1","","Jha, Kunal Kumar; Gruza, Barbara; Kumar, Prashant; Chodkiewicz, Michal Leszek; Dominiak, Paulina Maria","TAAM: a reliable and user friendly tool for hydrogen-atom location using routine X-ray diffraction data","Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials","2020","76","3","","","10.1107/S2052520620002917","","","0.71073","MoKα","","0.0143","0.0143","","","0.0406","0.0406","","","","","","1.241","","","","has coordinates","250620","2020-10-21","18:00:00",""
"2022042","9.1735","0.0001","11.4736","0.0002","5.4171","0.0001","90","","90","","90","","570.166","0.016","100","","100","","","","","","","","","4","P 21 21 21","P 2ac 2ab","19","","","","- C4 H9 N O3 -","- C4 H9 N O3 -","- C16 H36 N4 O12 -","4","1","","Jha, Kunal Kumar; Gruza, Barbara; Kumar, Prashant; Chodkiewicz, Michal Leszek; Dominiak, Paulina Maria","TAAM: a reliable and user friendly tool for hydrogen-atom location using routine X-ray diffraction data","Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials","2020","76","3","","","10.1107/S2052520620002917","","","0.7107","MoKα","","0.0156","0.0152","","","0.0356","0.0359","","","","","","1.1821","","","","has coordinates","250621","2020-10-21","18:00:00",""
"2022043","9.854","0.0002","9.249","0.0002","10.144","0.0002","90","","90","","90","","924.52","0.03","100","2","100","2","","","","","","","","4","P 21 21 21","P 2ac 2ab","19","","","","- C7 H13 N O5 -","- C7 H13 N O5 -","- C28 H52 N4 O20 -","4","1","","Jha, Kunal Kumar; Gruza, Barbara; Kumar, Prashant; Chodkiewicz, Michal Leszek; Dominiak, Paulina Maria","TAAM: a reliable and user friendly tool for hydrogen-atom location using routine X-ray diffraction data","Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials","2020","76","3","","","10.1107/S2052520620002917","","","0.5166","synchrotron","","0.0271","0.0246","","","0.0489","0.0495","","","","","","1.0988","","","","has coordinates","250622","2020-10-21","18:00:00",""
"2022044","8.264","0.004","8.901","0.002","8.9223","0.0014","90","","90","","90","","656.3","0.4","122.4","0.5","122.4","0.5","","","","","","","","3","P 21 21 21","P 2ac 2ab","19","","","","- C5 H12 O5 -","- C5 H12 O5 -","- C20 H48 O20 -","4","1","","Jha, Kunal Kumar; Gruza, Barbara; Kumar, Prashant; Chodkiewicz, Michal Leszek; Dominiak, Paulina Maria","TAAM: a reliable and user friendly tool for hydrogen-atom location using routine X-ray diffraction data","Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials","2020","76","3","","","10.1107/S2052520620002917","","","0.71073","MoKα","","0.0101","0.01","","","0.0247","0.0247","","","","","","1.0759","","","","has coordinates","250623","2020-10-21","18:00:00",""
"2022045","7.235","0.002","13.056","0.004","14.415","0.004","90","","90","","90","","1361.6","0.7","110","2","110","2","","","","","","","","4","P 21 21 21","P 2ac 2ab","19","","","","- C13 H19 N O5 -","- C13 H19 N O5 -","- C52 H76 N4 O20 -","4","1","","Jha, Kunal Kumar; Gruza, Barbara; Kumar, Prashant; Chodkiewicz, Michal Leszek; Dominiak, Paulina Maria","TAAM: a reliable and user friendly tool for hydrogen-atom location using routine X-ray diffraction data","Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials","2020","76","3","","","10.1107/S2052520620002917","","","0.71073","MoKα","","0.028","0.0272","","","0.0416","0.042","","","","","","0.6573","","","","has coordinates","250624","2020-10-21","18:00:00",""
"2022046","9.598","0.002","8.939","0.001","12.17","0.001","90","","108.75","0.01","90","","988.7","0.3","100","","100","","","","","","","","","4","P 1 21 1","P 2yb","4","","","","- C18 H28 N4 O5 -","- C18 H28 N4 O5 -","- C36 H56 N8 O10 -","2","1","","Jha, Kunal Kumar; Gruza, Barbara; Kumar, Prashant; Chodkiewicz, Michal Leszek; Dominiak, Paulina Maria","TAAM: a reliable and user friendly tool for hydrogen-atom location using routine X-ray diffraction data","Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials","2020","76","3","","","10.1107/S2052520620002917","","","0.56","Synchrotron","","0.0115","0.0114","","","0.0303","0.0303","","","","","","1.234","","","","has coordinates","250625","2020-10-21","18:00:00",""
"2022047","8.3222","0.0002","9.5441","0.0002","27.0123","0.0006","90","","90","","90","","2145.53","0.08","100","2","100","2","","","","","","","","5","P b c a","-P 2ac 2ab","61","","","","- C8 H18 N2 O4 S -","- C8 H18 N2 O4 S -","- C64 H144 N16 O32 S8 -","8","1","","Jha, Kunal Kumar; Gruza, Barbara; Kumar, Prashant; Chodkiewicz, Michal Leszek; Dominiak, Paulina Maria","TAAM: a reliable and user friendly tool for hydrogen-atom location using routine X-ray diffraction data","Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials","2020","76","3","","","10.1107/S2052520620002917","","","0.71073","MoKα","","0.0149","0.0149","","","0.0367","0.0367","","","","","","1.0616","","","","has coordinates","250626","2020-10-21","18:00:00",""
"2022048","11.0104","0.0003","10.0398","0.0002","18.604","0.0004","90","","97.32","0.002","90","","2039.77","0.08","10","","10","","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","","","- C10 H10 N4 O2 -","- C10 H10 N4 O2 -","- C80 H80 N32 O16 -","8","2","","Jha, Kunal Kumar; Gruza, Barbara; Kumar, Prashant; Chodkiewicz, Michal Leszek; Dominiak, Paulina Maria","TAAM: a reliable and user friendly tool for hydrogen-atom location using routine X-ray diffraction data","Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials","2020","76","3","","","10.1107/S2052520620002917","","","0.71073","MoKα","","0.0336","0.0335","","","0.0657","0.0658","","","","","","1.04","","","","has coordinates","279947","2022-12-20","10:58:43",""
"2022049","6.0889","0.0002","3.487","0.0001","11.8299","0.0003","90","","103.93","0.001","90","","243.786","0.012","100","1","100","1","","","","","","","","3","P 1 21/c 1","-P 2ybc","14","","","","- C H3 O3 -","- C H3 O3 -","- C4 H12 O12 -","4","1","","Jha, Kunal Kumar; Gruza, Barbara; Kumar, Prashant; Chodkiewicz, Michal Leszek; Dominiak, Paulina Maria","TAAM: a reliable and user friendly tool for hydrogen-atom location using routine X-ray diffraction data","Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials","2020","76","3","","","10.1107/S2052520620002917","","","0.71073","MoKα","","0.0116","0.0116","","","0.0368","0.0368","","","","","","1.3975","","","","has coordinates","250628","2020-10-21","18:00:00",""
"2022050","5.7913","0.0003","8.2458","0.0006","8.9223","0.001","116.823","0.008","104.589","0.009","91.602","0.005","362.99","0.06","90","0.1","90","0.1","","","","","","","","4","P -1","-P 1","2","","","","- C8 H8 N2 O2 -","- C8 H8 N2 O2 -","- C16 H16 N4 O4 -","2","1","","Jha, Kunal Kumar; Gruza, Barbara; Kumar, Prashant; Chodkiewicz, Michal Leszek; Dominiak, Paulina Maria","TAAM: a reliable and user friendly tool for hydrogen-atom location using routine X-ray diffraction data","Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials","2020","76","3","","","10.1107/S2052520620002917","","","0.71073","MoKα","","0.0287","0.0249","","","0.0569","0.0579","","","","","","1.3413","","","","has coordinates","250629","2020-10-21","18:00:00",""
"2022051","7.4871","0.0016","9.4966","0.0019","9.7078","0.0019","90","","90","","90","","690.2","0.2","12","2","12","2","","","","","","","","4","P 21 21 21","P 2ac 2ab","19","","","","- C5 H10 N2 O3 -","- C5 H10 N2 O3 -","- C20 H40 N8 O12 -","4","1","","Jha, Kunal Kumar; Gruza, Barbara; Kumar, Prashant; Chodkiewicz, Michal Leszek; Dominiak, Paulina Maria","TAAM: a reliable and user friendly tool for hydrogen-atom location using routine X-ray diffraction data","Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials","2020","76","3","","","10.1107/S2052520620002917","","","0.5259","synchrotron","","0.0138","0.0135","","","0.0299","0.03","","","","","","1.1373","","","","has coordinates","250630","2020-10-21","18:00:00",""
"2022052","8.789","0.001","12.474","0.001","13.279","0.001","90","","106.578","0.001","90","","1395.3","0.2","100","","100","","","","","","","","","4","P 1 21/n 1","-P 2yn","14","","","","- C6 H6 N12 O12 -","- C6 H6 N12 O12 -","- C24 H24 N48 O48 -","4","1","","Jha, Kunal Kumar; Gruza, Barbara; Kumar, Prashant; Chodkiewicz, Michal Leszek; Dominiak, Paulina Maria","TAAM: a reliable and user friendly tool for hydrogen-atom location using routine X-ray diffraction data","Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials","2020","76","3","","","10.1107/S2052520620002917","","","0.503","synchrotron","","0.0206","0.0203","","","0.0506","0.0509","","","","","","1.0718","","","","has coordinates","250631","2020-10-21","18:00:00",""
"2022053","12.402","0.003","6.47","0.002","6.321","0.002","90","","93.69","0.02","90","","506.2","0.3","100","","100","","","","","","","","","3","C 1 2/m 1","-C 2y","12","","","","- C6 H8 O2 -","- C6 H8 O2 -","- C24 H32 O8 -","4","0.5","","Jha, Kunal Kumar; Gruza, Barbara; Kumar, Prashant; Chodkiewicz, Michal Leszek; Dominiak, Paulina Maria","TAAM: a reliable and user friendly tool for hydrogen-atom location using routine X-ray diffraction data","Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials","2020","76","3","","","10.1107/S2052520620002917","","","0.21784","synchrotron","","0.025","0.025","","","0.0649","0.0649","","","","","","1.2633","","","","has coordinates","250632","2020-10-21","18:00:00",""
"2022054","6.0931","0.0004","3.4921","0.0002","11.8409","0.0007","90","","103.842","0.002","90","","244.63","0.03","100","1","100","1","","","","","","","","3","P 1 21/c 1","-P 2ybc","14","","","","- C H3 O3 -","- C H3 O3 -","- C4 H12 O12 -","4","1","","Jha, Kunal Kumar; Gruza, Barbara; Kumar, Prashant; Chodkiewicz, Michal Leszek; Dominiak, Paulina Maria","TAAM: a reliable and user friendly tool for hydrogen-atom location using routine X-ray diffraction data","Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials","2020","76","3","","","10.1107/S2052520620002917","","","0.71073","MoKα","","0.0179","0.0179","","","0.0553","0.0553","","","","","","1.5601","","","","has coordinates","250633","2020-10-21","18:00:00",""
"2022055","6.0903","0.0002","3.4959","0.0001","11.8348","0.0003","90","","103.917","0.001","90","","244.579","0.012","100","1","100","1","","","","","","","","3","P 1 21/c 1","-P 2ybc","14","","","","- C H3 O3 -","- C H3 O3 -","- C4 H12 O12 -","4","1","","Jha, Kunal Kumar; Gruza, Barbara; Kumar, Prashant; Chodkiewicz, Michal Leszek; Dominiak, Paulina Maria","TAAM: a reliable and user friendly tool for hydrogen-atom location using routine X-ray diffraction data","Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials","2020","76","3","","","10.1107/S2052520620002917","","","0.71073","MoKα","","0.0205","0.0205","","","0.0515","0.0515","","","","","","1.1995","","","","has coordinates","250634","2020-10-21","18:00:00",""
"2022056","7.875","0.002","9.892","0.002","18.843","0.004","90","","90","","90","","1467.9","0.6","100","2","100","2","","","","","","","","4","P 21 21 21","P 2ac 2ab","19","","","","- C19 H14 N2 O2 -","- C19 H14 N2 O2 -","- C76 H56 N8 O8 -","4","1","","Jha, Kunal Kumar; Gruza, Barbara; Kumar, Prashant; Chodkiewicz, Michal Leszek; Dominiak, Paulina Maria","TAAM: a reliable and user friendly tool for hydrogen-atom location using routine X-ray diffraction data","Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials","2020","76","3","","","10.1107/S2052520620002917","","","0.6","synchrotron","","0.0156","0.0155","","","0.0385","0.0385","","","","","","1.1819","","","","has coordinates","250635","2020-10-21","18:00:00",""
"2022057","8.977","0.007","9.186","0.007","10.003","0.007","90","","90","","90","","824.9","1.1","85","2","85","2","","","","","","","","5","P b c a","-P 2ac 2ab","61","","","","- C H6 N O3 P -","- C H6 N O3 P -","- C8 H48 N8 O24 P8 -","8","1","","Jha, Kunal Kumar; Gruza, Barbara; Kumar, Prashant; Chodkiewicz, Michal Leszek; Dominiak, Paulina Maria","TAAM: a reliable and user friendly tool for hydrogen-atom location using routine X-ray diffraction data","Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials","2020","76","3","","","10.1107/S2052520620002917","","","0.71073","MoKα","","0.0283","0.0192","","","0.0435","0.0465","","","","","","1.1385","","","","has coordinates","250636","2020-10-21","18:00:00",""
"2022058","5.8389","0.0002","19.3579","0.0005","8.0338","0.0003","90","","97.203","0.002","90","","900.88","0.05","105","0.1","105","0.1","","","","","","","","5","P 1 21/n 1","-P 2yn","14","","","","- C5 H11 N4 O4 P -","- C5 H11 N4 O4 P -","- C20 H44 N16 O16 P4 -","4","1","","Jha, Kunal Kumar; Gruza, Barbara; Kumar, Prashant; Chodkiewicz, Michal Leszek; Dominiak, Paulina Maria","TAAM: a reliable and user friendly tool for hydrogen-atom location using routine X-ray diffraction data","Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials","2020","76","3","","","10.1107/S2052520620002917","","","0.71073","MoKα","","0.0759","0.0353","","","0.0608","0.0728","","","","","","0.9736","","","","has coordinates","250637","2020-10-21","18:00:00",""
"2022059","7.4583","0.0016","9.4892","0.0019","9.7301","0.0019","90","","90","","90","","688.6","0.2","12","2","12","2","","","","","","","","4","P 21 21 21","P 2ac 2ab","19","","","","- C5 H10 N2 O3 -","- C5 H10 N2 O3 -","- C20 H40 N8 O12 -","4","1","","Jha, Kunal Kumar; Gruza, Barbara; Kumar, Prashant; Chodkiewicz, Michal Leszek; Dominiak, Paulina Maria","TAAM: a reliable and user friendly tool for hydrogen-atom location using routine X-ray diffraction data","Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials","2020","76","3","","","10.1107/S2052520620002917","","","0.5259","synchrotron","","0.0129","0.0129","","","0.0277","0.0277","","","","","","1.1768","","","","has coordinates","250638","2020-10-21","18:00:00",""
"2022060","6.0988","0.0001","3.497","0.0002","11.8494","0.0002","90","","103.922","0.002","90","","245.294","0.015","100","1","100","1","","","","","","","","3","P 1 21/c 1","-P 2ybc","14","","","","- C H3 O3 -","- C H3 O3 -","- C4 H12 O12 -","4","1","","Jha, Kunal Kumar; Gruza, Barbara; Kumar, Prashant; Chodkiewicz, Michal Leszek; Dominiak, Paulina Maria","TAAM: a reliable and user friendly tool for hydrogen-atom location using routine X-ray diffraction data","Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials","2020","76","3","","","10.1107/S2052520620002917","","","0.71073","MoKα","","0.0139","0.0139","","","0.037","0.037","","","","","","1.1503","","","","has coordinates","250639","2020-10-21","18:00:00",""
"2022061","4.0515","0.0002","10.1749","0.0007","17.6519","0.0009","90","","90","","90","","727.67","0.07","90","0.2","90","0.2","","","","","","","","4","P 21 21 21","P 2ac 2ab","19","","","","- C9 H6 O S -","- C9 H6 O S -","- C36 H24 O4 S4 -","4","1","","Jha, Kunal Kumar; Gruza, Barbara; Kumar, Prashant; Chodkiewicz, Michal Leszek; Dominiak, Paulina Maria","TAAM: a reliable and user friendly tool for hydrogen-atom location using routine X-ray diffraction data","Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials","2020","76","3","","","10.1107/S2052520620002917","","","0.71073","MoKα","","0.0283","0.0265","","","0.0636","0.0642","","","","","","0.9945","","","","has coordinates","250640","2020-10-21","18:00:00",""
"2022062","8.121","0.004","9.299","0.006","12.532","0.005","90","","91.21","0.02","90","","946.2","0.9","9","2","9","2","","","","","","","","4","P 1 21 1","P 2yb","4","","","","- C15 H26.269 N3 O7.634 -","- C15 H26.2688 N3 O7.63441 -","- C30 H52.5376 N6 O15.2688 -","2","1","","Jha, Kunal Kumar; Gruza, Barbara; Kumar, Prashant; Chodkiewicz, Michal Leszek; Dominiak, Paulina Maria","TAAM: a reliable and user friendly tool for hydrogen-atom location using routine X-ray diffraction data","Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials","2020","76","3","","","10.1107/S2052520620002917","","","0.5","synchrotron","","0.0106","0.0106","","","0.0241","0.0241","","","","","","1.2979","","","","has coordinates","250641","2020-10-21","18:00:00",""
"2022063","9.507","0.0001","9.9649","0.0001","11.0233","0.0001","94.182","0.001","100.118","0.001","91.432","0.001","1024.57","0.018","100","","100","","","","","","","","","5","P -1","-P 1","2","","","","- C17 H30 F N3 O9 -","- C17 H30 F N3 O9 -","- C34 H60 F2 N6 O18 -","2","1","","Jha, Kunal Kumar; Gruza, Barbara; Kumar, Prashant; Chodkiewicz, Michal Leszek; Dominiak, Paulina Maria","TAAM: a reliable and user friendly tool for hydrogen-atom location using routine X-ray diffraction data","Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials","2020","76","3","","","10.1107/S2052520620002917","","","0.71073","MoKα","","0.0293","0.0216","","","0.0595","0.0628","","","","","","1.5195","","","","has coordinates","250642","2020-10-21","18:00:00",""
"2022064","8.741","0.002","9.42","0.002","11.989","0.002","90","","95.49","0.03","90","","982.6","0.4","100","","100","","","","","","","","","4","P 1 21 1","P 2yb","4","","","","- C15 H29 N5 O6 -","- C15 H29 N5 O6 -","- C30 H58 N10 O12 -","2","1","","Jha, Kunal Kumar; Gruza, Barbara; Kumar, Prashant; Chodkiewicz, Michal Leszek; Dominiak, Paulina Maria","TAAM: a reliable and user friendly tool for hydrogen-atom location using routine X-ray diffraction data","Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials","2020","76","3","","","10.1107/S2052520620002917","","","0.56","Synchrotron","","0.0106","0.0106","","","0.0274","0.0274","","","","","","1.2508","","","","has coordinates","250643","2020-10-21","18:00:00",""
"2022065","8.6224","0.0002","7.0489","0.0002","9.8061","0.0002","90","","106.486","0.002","90","","571.5","0.02","100","","100","","","","","","","","","5","P 1 21 1","P 2yb","4","","","","- C6 H16 Cl2 N2 O3 -","- C6 H16 Cl2 N2 O3 -","- C12 H32 Cl4 N4 O6 -","2","1","","Jha, Kunal Kumar; Gruza, Barbara; Kumar, Prashant; Chodkiewicz, Michal Leszek; Dominiak, Paulina Maria","TAAM: a reliable and user friendly tool for hydrogen-atom location using routine X-ray diffraction data","Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials","2020","76","3","","","10.1107/S2052520620002917","","","0.7107","MoKα","","0.0369","0.0248","","","0.0479","0.0556","","","","","","1.0417","","","","has coordinates","250644","2020-10-21","18:00:00",""
"2022066","4.8462","0.0019","13.901","0.006","16.316","0.007","90","","90","","90","","1099.2","0.8","20","","20","","","","","","","","","4","P 21 21 21","P 2ac 2ab","19","","","","- C10 H14 N2 O5 -","- C10 H14 N2 O5 -","- C40 H56 N8 O20 -","4","1","","Jha, Kunal Kumar; Gruza, Barbara; Kumar, Prashant; Chodkiewicz, Michal Leszek; Dominiak, Paulina Maria","TAAM: a reliable and user friendly tool for hydrogen-atom location using routine X-ray diffraction data","Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials","2020","76","3","","","10.1107/S2052520620002917","","","0.7107","MoKα","","0.0213","0.019","","","0.0443","0.0449","","","","","","0.9073","","","","has coordinates","250645","2020-10-21","18:00:00",""
"2022067","11.047","0.001","10.129","0.001","18.652","0.002","90","","97.223","0.003","90","","2070.5","0.4","70","","70","","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","","","- C10 H10 N4 O2 -","- C10 H10 N4 O2 -","- C80 H80 N32 O16 -","8","2","","Jha, Kunal Kumar; Gruza, Barbara; Kumar, Prashant; Chodkiewicz, Michal Leszek; Dominiak, Paulina Maria","TAAM: a reliable and user friendly tool for hydrogen-atom location using routine X-ray diffraction data","Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials","2020","76","3","","","10.1107/S2052520620002917","","","0.71073","MoKα","","0.0319","0.0319","","","0.067","0.067","","","","","","1.0121","","","","has coordinates","279947","2022-12-20","10:58:44",""
"2022068","6.091","0.0003","3.4928","0.0002","11.8372","0.0006","90","","103.901","0.002","90","","244.46","0.02","100","1","100","1","","","","","","","","3","P 1 21/c 1","-P 2ybc","14","","","","- C H3 O3 -","- C H3 O3 -","- C4 H12 O12 -","4","1","","Jha, Kunal Kumar; Gruza, Barbara; Kumar, Prashant; Chodkiewicz, Michal Leszek; Dominiak, Paulina Maria","TAAM: a reliable and user friendly tool for hydrogen-atom location using routine X-ray diffraction data","Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials","2020","76","3","","","10.1107/S2052520620002917","","","0.71073","MoKα","","0.0123","0.0123","","","0.037","0.037","","","","","","1.2518","","","","has coordinates","250647","2020-10-21","18:00:00",""
"2022069","10.978","0.001","10.006","0.001","18.488","0.002","90","","97.223","0.004","90","","2014.7","0.3","35","","35","","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","","","- C10 H10 N4 O2 -","- C10 H10 N4 O2 -","- C80 H80 N32 O16 -","8","2","","Jha, Kunal Kumar; Gruza, Barbara; Kumar, Prashant; Chodkiewicz, Michal Leszek; Dominiak, Paulina Maria","TAAM: a reliable and user friendly tool for hydrogen-atom location using routine X-ray diffraction data","Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials","2020","76","3","","","10.1107/S2052520620002917","","","0.71073","MoKα","","0.0216","0.0195","","","0.0443","0.0455","","","","","","0.9416","","","","has coordinates","279947","2022-12-20","10:58:44",""
"2022070","9.948","0.0002","7.9637","0.0002","4.9826","0.0001","90","","83.13","0.01","90","","391.902","0.017","100","","100","","","","","","","","","5","P 1 21 1","P 2yb","4","","","","- C5 H13 Cl N2 O2 -","- C5 H13 Cl N2 O2 -","- C10 H26 Cl2 N4 O4 -","2","1","","Jha, Kunal Kumar; Gruza, Barbara; Kumar, Prashant; Chodkiewicz, Michal Leszek; Dominiak, Paulina Maria","TAAM: a reliable and user friendly tool for hydrogen-atom location using routine X-ray diffraction data","Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials","2020","76","3","","","10.1107/S2052520620002917","","","0.7107","MoKα","","0.0139","0.0139","","","0.0304","0.0304","","","","","","0.9514","","","","has coordinates","250649","2020-10-21","18:00:00",""
"2022071","10.207","0.006","4.78","0.003","11.955","0.007","90","","101.39","0.01","90","","571.8","0.6","20","1","20","1","","","","","","","","4","P 1 21 1","P 2yb","4","","","","- C8 H17 N3 O5 -","- C8 H17 N3 O5 -","- C16 H34 N6 O10 -","2","1","","Jha, Kunal Kumar; Gruza, Barbara; Kumar, Prashant; Chodkiewicz, Michal Leszek; Dominiak, Paulina Maria","TAAM: a reliable and user friendly tool for hydrogen-atom location using routine X-ray diffraction data","Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials","2020","76","3","","","10.1107/S2052520620002917","","","0.71073","MoKα","","0.0136","0.0131","","","0.032","0.0322","","","","","","1.2761","","","","has coordinates","250650","2020-10-21","18:00:00",""
"2022072","4.2427","0.0004","5.9648","0.0005","10.5801","0.001","105.736","0.005","94.912","0.005","91.927","0.004","256.32","0.04","90","0.2","90","0.2","","","","","","","","5","P -1","-P 1","2","","","","- C4 H4 N2 O S -","- C4 H4 N2 O S -","- C8 H8 N4 O2 S2 -","2","1","","Jha, Kunal Kumar; Gruza, Barbara; Kumar, Prashant; Chodkiewicz, Michal Leszek; Dominiak, Paulina Maria","TAAM: a reliable and user friendly tool for hydrogen-atom location using routine X-ray diffraction data","Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials","2020","76","3","","","10.1107/S2052520620002917","","","0.71073","MoKα","","0.0179","0.0171","","","0.0455","0.0458","","","","","","1.2467","","","","has coordinates","250651","2020-10-21","18:00:00",""
"2022073","6.0867","0.0001","6.0867","0.0001","8.4958","0.0004","90","","90","","90","","314.752","0.017","15","1","15","1","","","","","","","","3","I -4","I -4","82","","","","- C1.25 H3 O -","- C1.25 H3 O -","- C10 H24 O8 -","8","1","","Jha, Kunal Kumar; Gruza, Barbara; Kumar, Prashant; Chodkiewicz, Michal Leszek; Dominiak, Paulina Maria","TAAM: a reliable and user friendly tool for hydrogen-atom location using routine X-ray diffraction data","Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials","2020","76","3","","","10.1107/S2052520620002917","","","0.71073","MoKα","","0.0106","0.0106","","","0.0286","0.0286","","","","","","1.5258","","","","has coordinates","250652","2020-10-21","18:00:00",""
"2022074","12.584","0.003","9.699","0.002","3.674","0.002","90","","90","","90","","448.4","0.3","120","","120","","","","","","","","","4","P n a 21","P 2c -2n","33","","","","- C4 H3 N3 O -","- C4 H3 N3 O -","- C16 H12 N12 O4 -","4","1","","Jha, Kunal Kumar; Gruza, Barbara; Kumar, Prashant; Chodkiewicz, Michal Leszek; Dominiak, Paulina Maria","TAAM: a reliable and user friendly tool for hydrogen-atom location using routine X-ray diffraction data","Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials","2020","76","3","","","10.1107/S2052520620002917","","","0.71073","MoKα","","0.0301","0.0265","","","0.0622","0.0658","","","","","","1.0485","","","","has coordinates","250653","2020-10-21","18:00:00",""
"2022075","11.0299","0.0002","10.0921","0.0002","18.6365","0.0003","90","","97.238","0.002","90","","2057.99","0.07","100","","100","1","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","","","- C10 H10 N4 O2 -","- C10 H10 N4 O2 -","- C80 H80 N32 O16 -","8","2","","Jha, Kunal Kumar; Gruza, Barbara; Kumar, Prashant; Chodkiewicz, Michal Leszek; Dominiak, Paulina Maria","TAAM: a reliable and user friendly tool for hydrogen-atom location using routine X-ray diffraction data","Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials","2020","76","3","","","10.1107/S2052520620002917","","","0.71073","MoKα","","0.0343","0.0341","","","0.0621","0.0622","","","","","","1.0398","","","","has coordinates","279947","2022-12-20","10:58:44",""
"2022076","4.8818","0.0002","11.2009","0.0005","11.2335","0.0005","90","","92.621","0.002","90","","613.61","0.05","90","0.2","90","0.2","","","","","","","","3","P 1 21/c 1","-P 2ybc","14","","","","- C7 H6 O3 -","- C7 H6 O3 -","- C28 H24 O12 -","4","1","","Jha, Kunal Kumar; Gruza, Barbara; Kumar, Prashant; Chodkiewicz, Michal Leszek; Dominiak, Paulina Maria","TAAM: a reliable and user friendly tool for hydrogen-atom location using routine X-ray diffraction data","Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials","2020","76","3","","","10.1107/S2052520620002917","","","0.71073","MoKα","","0.0279","0.0239","","","0.0588","0.0601","","","","","","1.125","","","","has coordinates","250655","2020-10-21","18:00:00",""
"2022077","6.0893","0.0002","3.4965","0.0001","11.8311","0.0004","90","","103.883","0.002","90","","244.54","0.014","100","1","100","1","","","","","","","","3","P 1 21/c 1","-P 2ybc","14","","","","- C H3 O3 -","- C H3 O3 -","- C4 H12 O12 -","4","1","","Jha, Kunal Kumar; Gruza, Barbara; Kumar, Prashant; Chodkiewicz, Michal Leszek; Dominiak, Paulina Maria","TAAM: a reliable and user friendly tool for hydrogen-atom location using routine X-ray diffraction data","Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials","2020","76","3","","","10.1107/S2052520620002917","","","0.71073","MoKα","","0.0237","0.0237","","","0.0545","0.0545","","","","","","1.0558","","","","has coordinates","250656","2020-10-21","18:00:00",""
"2022078","9.572","0.003","10.039","0.003","10.548","0.003","90","","90","","90","","1013.6","0.5","110","5","110","5","","","","","","","","4","P 21 21 21","P 2ac 2ab","19","","","","- C6 H16 N2 O6 -","- C6 H16 N2 O6 -","- C24 H64 N8 O24 -","4","1","","Jha, Kunal Kumar; Gruza, Barbara; Kumar, Prashant; Chodkiewicz, Michal Leszek; Dominiak, Paulina Maria","TAAM: a reliable and user friendly tool for hydrogen-atom location using routine X-ray diffraction data","Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials","2020","76","3","","","10.1107/S2052520620002917","","","0.71068","MoKα","","0.0136","0.0128","","","0.0289","0.0291","","","","","","0.9561","","","","has coordinates","250657","2020-10-21","18:00:00",""
"2022079","6.922","0.001","6.501","0.001","11.262","0.001","90","","90.485","0.001","90","","506.77","0.12","100","","100","","","","","","","","","4","P 1 21/n 1","-P 2yn","14","","","","- C2 H4 N4 O4 -","- C2 H4 N4 O4 -","- C8 H16 N16 O16 -","4","1","","Jha, Kunal Kumar; Gruza, Barbara; Kumar, Prashant; Chodkiewicz, Michal Leszek; Dominiak, Paulina Maria","TAAM: a reliable and user friendly tool for hydrogen-atom location using routine X-ray diffraction data","Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials","2020","76","3","","","10.1107/S2052520620002917","","","0.503","synchrotron","","0.0318","0.0264","","","0.0991","0.1106","","","","","","1.1205","","","","has coordinates","250658","2020-10-21","18:00:00",""
"2022080","13.659","0.003","6.256","0.001","12.862","0.003","90","","107","0.03","90","","1051","0.4","100","2","100","2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","","","- C13 H10 N2 O2 -","- C13 H10 N2 O2 -","- C52 H40 N8 O8 -","4","1","","Jha, Kunal Kumar; Gruza, Barbara; Kumar, Prashant; Chodkiewicz, Michal Leszek; Dominiak, Paulina Maria","TAAM: a reliable and user friendly tool for hydrogen-atom location using routine X-ray diffraction data","Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials","2020","76","3","","","10.1107/S2052520620002917","","","0.5","synchrotron","","0.0241","0.0216","","","0.0569","0.0579","","","","","","1.0739","","","","has coordinates","250659","2020-10-21","18:00:00",""
"2022081","5.4315","0.0001","9.8019","0.0001","17.3505","0.0002","90","","90","","90","","923.72","0.02","100","","100","","","","","","","","","5","P 21 21 21","P 2ac 2ab","19","","","","- C6 H15 Cl N2 O3 -","- C6 H15 Cl N2 O3 -","- C24 H60 Cl4 N8 O12 -","4","1","","Jha, Kunal Kumar; Gruza, Barbara; Kumar, Prashant; Chodkiewicz, Michal Leszek; Dominiak, Paulina Maria","TAAM: a reliable and user friendly tool for hydrogen-atom location using routine X-ray diffraction data","Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials","2020","76","3","","","10.1107/S2052520620002917","","","0.475","synchrotron","","0.0147","0.0145","","","0.0367","0.0368","","","","","","1.1883","","","","has coordinates","250660","2020-10-21","18:00:00",""
"2022082","8.845","0.002","9.057","0.002","12.364","0.003","90","","94.56","0.03","90","","987.3","0.4","20","2","20","2","","","","","","","","4","P 1 21 1","P 2yb","4","","","","- C17 H27 N3 O6 -","- C17 H27 N3 O6 -","- C34 H54 N6 O12 -","2","1","","Jha, Kunal Kumar; Gruza, Barbara; Kumar, Prashant; Chodkiewicz, Michal Leszek; Dominiak, Paulina Maria","TAAM: a reliable and user friendly tool for hydrogen-atom location using routine X-ray diffraction data","Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials","2020","76","3","","","10.1107/S2052520620002917","","","0.71073","MoKα","","0.0182","0.0175","","","0.0415","0.0417","","","","","","1.1842","","","","has coordinates","250661","2020-10-21","18:00:00",""
"2022549","10.4887","0.0004","6.9632","0.0002","19.8755","0.0007","90","","99.441","0.002","90","","1431.94","0.09","298","","298","","","","","","","","","3","P 1 21/n 1","-P 2yn","14","","1,3-Diphenyl-1,2,4-benzotriazin-4(1H)-yl","","- C19 H14 N3 -","- C19 H14 N3 -","- C76 H56 N12 -","4","1","UM5054","Broadhurst, Edward T.; Wilson, Cameron J. G.; Zissimou, Georgia A.; Nudelman, Fabio; Constantinides, Christos P.; Koutentis, Panayiotis A.; Parsons, Simon","A first-order phase transition in Blatter's radical at high pressure","Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials","2022","78","2","","","10.1107/S2052520622000191","","x-ray","0.71073","MoKα","","0.0995","0.0567","","","0.1379","0.188","","","","","","1.055","","","","has coordinates,has Fobs","272987","2022-02-16","02:56:54",""
"2022550","10.416","0.0006","6.8137","0.0004","19.69","0.002","90","","99.691","0.006","90","","1377.49","0.18","295.3","","295.3","","","","","","","","","3","P 1 21/n 1","-P 2yn","14","","1,3-Diphenyl-1,2,4-benzotriazin-4(1H)-yl","","- C19 H14 N3 -","- C19 H14 N3 -","- C76 H56 N12 -","4","1","","Broadhurst, Edward T.; Wilson, Cameron J. G.; Zissimou, Georgia A.; Nudelman, Fabio; Constantinides, Christos P.; Koutentis, Panayiotis A.; Parsons, Simon","A first-order phase transition in Blatter's radical at high pressure","Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials","2022","78","2","","","10.1107/S2052520622000191","","x-ray","0.71073","MoKα","","0.0758","0.0367","","","0.0837","0.0998","","","","","","1.036","","","","has coordinates,has Fobs","272987","2022-02-16","02:56:55",""
"2022551","10.3807","0.0007","6.743","0.0005","19.605","0.003","90","","99.757","0.008","90","","1352.4","0.2","295.3","","295.3","","","","","","","","","3","P 1 21/n 1","-P 2yn","14","","1,3-Diphenyl-1,2,4-benzotriazin-4(1H)-yl","","- C19 H14 N3 -","- C19 H14 N3 -","- C76 H56 N12 -","4","1","","Broadhurst, Edward T.; Wilson, Cameron J. G.; Zissimou, Georgia A.; Nudelman, Fabio; Constantinides, Christos P.; Koutentis, Panayiotis A.; Parsons, Simon","A first-order phase transition in Blatter's radical at high pressure","Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials","2022","78","2","","","10.1107/S2052520622000191","","x-ray","0.71073","MoKα","","0.0725","0.0337","","","0.077","0.0921","","","","","","1.034","","","","has coordinates,has Fobs","272987","2022-02-16","02:56:55",""
"2022552","10.3374","0.0018","6.629","0.003","19.466","0.004","90","","99.78","0.008","90","","1314.6","0.7","299.7","","299.7","","","","","","","","","3","P 1 21/n 1","-P 2yn","14","","1,3-Diphenyl-1,2,4-benzotriazin-4(1H)-yl","","- C19 H14 N3 -","- C19 H14 N3 -","- C76 H56 N12 -","4","1","","Broadhurst, Edward T.; Wilson, Cameron J. G.; Zissimou, Georgia A.; Nudelman, Fabio; Constantinides, Christos P.; Koutentis, Panayiotis A.; Parsons, Simon","A first-order phase transition in Blatter's radical at high pressure","Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials","2022","78","2","","","10.1107/S2052520622000191","","x-ray","0.71073","MoKα","","0.1377","0.0486","","","0.089","0.1093","","","","","","1.05","","","","has coordinates,has Fobs","272987","2022-02-16","02:56:55",""
"2022553","10.3045","0.0006","6.5805","0.0004","19.408","0.002","90","","99.823","0.006","90","","1296.74","0.17","270.8","","270.8","","","","","","","","","3","P 1 21/n 1","-P 2yn","14","","1,3-Diphenyl-1,2,4-benzotriazin-4(1H)-yl","","- C19 H14 N3 -","- C19 H14 N3 -","- C76 H56 N12 -","4","1","","Broadhurst, Edward T.; Wilson, Cameron J. G.; Zissimou, Georgia A.; Nudelman, Fabio; Constantinides, Christos P.; Koutentis, Panayiotis A.; Parsons, Simon","A first-order phase transition in Blatter's radical at high pressure","Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials","2022","78","2","","","10.1107/S2052520622000191","","x-ray","0.71073","MoKα","","0.0621","0.0317","","","0.0723","0.0851","","","","","","1.033","","","","has coordinates,has Fobs","272987","2022-02-16","02:56:55",""
"2022554","10.276","0.0005","6.5173","0.0003","19.3323","0.0019","90","","99.826","0.005","90","","1275.73","0.15","270.8","","270.8","","","","","","","","","3","P 1 21/n 1","-P 2yn","14","","1,3-Diphenyl-1,2,4-benzotriazin-4(1H)-yl","","- C19 H14 N3 -","- C19 H14 N3 -","- C76 H56 N12 -","4","1","","Broadhurst, Edward T.; Wilson, Cameron J. G.; Zissimou, Georgia A.; Nudelman, Fabio; Constantinides, Christos P.; Koutentis, Panayiotis A.; Parsons, Simon","A first-order phase transition in Blatter's radical at high pressure","Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials","2022","78","2","","","10.1107/S2052520622000191","","x-ray","0.71073","MoKα","","0.0586","0.0327","","","0.0774","0.0886","","","","","","1.081","","","","has coordinates,has Fobs","272987","2022-02-16","02:56:55",""
"2022555","10.2411","0.0011","6.4507","0.0006","19.247","0.004","90","","99.913","0.013","90","","1252.5","0.3","295.3","","295.3","","","","","","","","","3","P 1 21/n 1","-P 2yn","14","","1,3-Diphenyl-1,2,4-benzotriazin-4(1H)-yl","","- C19 H14 N3 -","- C19 H14 N3 -","- C76 H56 N12 -","4","1","","Broadhurst, Edward T.; Wilson, Cameron J. G.; Zissimou, Georgia A.; Nudelman, Fabio; Constantinides, Christos P.; Koutentis, Panayiotis A.; Parsons, Simon","A first-order phase transition in Blatter's radical at high pressure","Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials","2022","78","2","","","10.1107/S2052520622000191","","x-ray","0.71073","MoKα","","0.1102","0.0461","","","0.0947","0.1225","","","","","","1.059","","","","has coordinates,has Fobs","272987","2022-02-16","02:56:55",""
"2022556","10.2225","0.0008","6.4019","0.0005","19.203","0.003","90","","99.864","0.008","90","","1238.1","0.2","290.5","","290.5","","","","","","","","","3","P 1 21/n 1","-P 2yn","14","","1,3-Diphenyl-1,2,4-benzotriazin-4(1H)-yl","","- C19 H14 N3 -","- C19 H14 N3 -","- C76 H56 N12 -","4","1","","Broadhurst, Edward T.; Wilson, Cameron J. G.; Zissimou, Georgia A.; Nudelman, Fabio; Constantinides, Christos P.; Koutentis, Panayiotis A.; Parsons, Simon","A first-order phase transition in Blatter's radical at high pressure","Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials","2022","78","2","","","10.1107/S2052520622000191","","x-ray","0.71073","MoKα","","0.0772","0.0392","","","0.0836","0.1015","","","","","","1.038","","","","has coordinates,has Fobs","272987","2022-02-16","02:56:55",""
"2022557","10.1831","0.0009","6.3399","0.0005","19.111","0.004","90","","99.868","0.011","90","","1215.5","0.3","295.3","","295.3","","","","","","","","","3","P 1 21/n 1","-P 2yn","14","","1,3-Diphenyl-1,2,4-benzotriazin-4(1H)-yl","","- C19 H14 N3 -","- C19 H14 N3 -","- C76 H56 N12 -","4","1","","Broadhurst, Edward T.; Wilson, Cameron J. G.; Zissimou, Georgia A.; Nudelman, Fabio; Constantinides, Christos P.; Koutentis, Panayiotis A.; Parsons, Simon","A first-order phase transition in Blatter's radical at high pressure","Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials","2022","78","2","","","10.1107/S2052520622000191","","x-ray","0.71073","MoKα","","0.0922","0.0487","","","0.124","0.15","","","","","","1.042","","","","has coordinates,has Fobs","272987","2022-02-16","02:56:56",""
"2022558","10.1864","0.0008","6.3323","0.0005","19.118","0.003","90","","99.822","0.009","90","","1215.1","0.2","276.2","","276.2","","","","","","","","","3","P 1 21/n 1","-P 2yn","14","","1,3-Diphenyl-1,2,4-benzotriazin-4(1H)-yl","","- C19 H14 N3 -","- C19 H14 N3 -","- C76 H56 N12 -","4","1","","Broadhurst, Edward T.; Wilson, Cameron J. G.; Zissimou, Georgia A.; Nudelman, Fabio; Constantinides, Christos P.; Koutentis, Panayiotis A.; Parsons, Simon","A first-order phase transition in Blatter's radical at high pressure","Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials","2022","78","2","","","10.1107/S2052520622000191","","x-ray","0.71073","MoKα","","0.0821","0.0426","","","0.0948","0.1118","","","","","","1.053","","","","has coordinates,has Fobs","272987","2022-02-16","02:56:56",""
"2022559","10.1302","0.0004","6.2215","0.0003","18.955","0.0018","90","","99.899","0.005","90","","1176.85","0.13","295.3","","295.3","","","","","","","","","3","P 1 21/n 1","-P 2yn","14","","1,3-Diphenyl-1,2,4-benzotriazin-4(1H)-yl","","- C19 H14 N3 -","- C19 H14 N3 -","- C76 H56 N12 -","4","1","","Broadhurst, Edward T.; Wilson, Cameron J. G.; Zissimou, Georgia A.; Nudelman, Fabio; Constantinides, Christos P.; Koutentis, Panayiotis A.; Parsons, Simon","A first-order phase transition in Blatter's radical at high pressure","Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials","2022","78","2","","","10.1107/S2052520622000191","","x-ray","0.71073","MoKα","","0.0664","0.0361","","","0.082","0.0969","","","","","","1.035","","","","has coordinates,has Fobs","272987","2022-02-16","02:56:56",""
"2022560","10.0953","0.0004","6.1527","0.0003","18.8502","0.0018","90","","99.934","0.005","90","","1153.29","0.13","270.8","","270.8","","","","","","","","","3","P 1 21/n 1","-P 2yn","14","","1,3-Diphenyl-1,2,4-benzotriazin-4(1H)-yl","","- C19 H14 N3 -","- C19 H14 N3 -","- C76 H56 N12 -","4","1","","Broadhurst, Edward T.; Wilson, Cameron J. G.; Zissimou, Georgia A.; Nudelman, Fabio; Constantinides, Christos P.; Koutentis, Panayiotis A.; Parsons, Simon","A first-order phase transition in Blatter's radical at high pressure","Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials","2022","78","2","","","10.1107/S2052520622000191","","x-ray","0.71073","MoKα","","0.0725","0.0361","","","0.0794","0.0962","","","","","","1.07","","","","has coordinates,has Fobs","272987","2022-02-16","02:56:56",""
"2022561","10.0607","0.0006","6.0918","0.0004","18.733","0.003","90","","99.951","0.007","90","","1130.8","0.2","270.8","","270.8","","","","","","","","","3","P 1 21/n 1","-P 2yn","14","","1,3-Diphenyl-1,2,4-benzotriazin-4(1H)-yl","","- C19 H14 N3 -","- C19 H14 N3 -","- C76 H56 N12 -","4","1","","Broadhurst, Edward T.; Wilson, Cameron J. G.; Zissimou, Georgia A.; Nudelman, Fabio; Constantinides, Christos P.; Koutentis, Panayiotis A.; Parsons, Simon","A first-order phase transition in Blatter's radical at high pressure","Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials","2022","78","2","","","10.1107/S2052520622000191","","x-ray","0.71073","MoKα","","0.0637","0.0383","","","0.0909","0.1069","","","","","","1.108","","","","has coordinates,has Fobs","272987","2022-02-16","02:56:56",""
"2022562","10.0326","0.0006","6.0553","0.0004","18.571","0.003","90","","100.029","0.007","90","","1111","0.2","290.5","","290.5","","","","","","","","","3","P 1 21/n 1","-P 2yn","14","","1,3-Diphenyl-1,2,4-benzotriazin-4(1H)-yl","","- C19 H14 N3 -","- C19 H14 N3 -","- C76 H56 N12 -","4","1","","Broadhurst, Edward T.; Wilson, Cameron J. G.; Zissimou, Georgia A.; Nudelman, Fabio; Constantinides, Christos P.; Koutentis, Panayiotis A.; Parsons, Simon","A first-order phase transition in Blatter's radical at high pressure","Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials","2022","78","2","","","10.1107/S2052520622000191","","x-ray","0.71073","MoKα","","0.0621","0.0366","","","0.088","0.1024","","","","","","1.092","","","","has coordinates,has Fobs","272987","2022-02-16","02:56:56",""
"2022563","10.0002","0.0005","6.0842","0.0003","18.352","0.002","90","","100.026","0.006","90","","1099.54","0.14","276.2","","276.2","","","","","","","","","3","P 1 21/n 1","-P 2yn","14","","1,3-Diphenyl-1,2,4-benzotriazin-4(1H)-yl","","- C19 H14 N3 -","- C19 H14 N3 -","- C76 H56 N12 -","4","1","","Broadhurst, Edward T.; Wilson, Cameron J. G.; Zissimou, Georgia A.; Nudelman, Fabio; Constantinides, Christos P.; Koutentis, Panayiotis A.; Parsons, Simon","A first-order phase transition in Blatter's radical at high pressure","Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials","2022","78","2","","","10.1107/S2052520622000191","","x-ray","0.71073","MoKα","","0.0581","0.0332","","","0.075","0.086","","","","","","1.077","","","","has coordinates,has Fobs","272987","2022-02-16","02:56:56",""
"2022564","9.9832","0.0007","6.0752","0.0004","18.29","0.003","90","","100.005","0.009","90","","1092.4","0.2","276.2","","276.2","","","","","","","","","3","P 1 21/n 1","-P 2yn","14","","1,3-Diphenyl-1,2,4-benzotriazin-4(1H)-yl","","- C19 H14 N3 -","- C19 H14 N3 -","- C76 H56 N12 -","4","1","","Broadhurst, Edward T.; Wilson, Cameron J. G.; Zissimou, Georgia A.; Nudelman, Fabio; Constantinides, Christos P.; Koutentis, Panayiotis A.; Parsons, Simon","A first-order phase transition in Blatter's radical at high pressure","Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials","2022","78","2","","","10.1107/S2052520622000191","","x-ray","0.71073","MoKα","","0.0699","0.0403","","","0.0995","0.116","","","","","","1.088","","","","has coordinates,has Fobs","272987","2022-02-16","02:56:56",""
"2022565","9.9663","0.0007","6.0642","0.0004","18.252","0.003","90","","100.025","0.009","90","","1086.3","0.2","273.15","","273.15","","","","","","","","","3","P 1 21/n 1","-P 2yn","14","","1,3-Diphenyl-1,2,4-benzotriazin-4(1H)-yl","","- C19 H14 N3 -","- C19 H14 N3 -","- C76 H56 N12 -","4","1","","Broadhurst, Edward T.; Wilson, Cameron J. G.; Zissimou, Georgia A.; Nudelman, Fabio; Constantinides, Christos P.; Koutentis, Panayiotis A.; Parsons, Simon","A first-order phase transition in Blatter's radical at high pressure","Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials","2022","78","2","","","10.1107/S2052520622000191","","x-ray","0.71073","MoKα","","0.0845","0.0496","","","0.12","0.14","","","","","","0.998","","","","has coordinates,has Fobs","272987","2022-02-16","02:56:56",""
"2022738","16.5847","0.3","12.3","0.1","16.5847","0.3","90","","58.0757","0.9","90","","2871","8","293","2","293","2","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","Pigment Orange 13, alpha phase","(4Z,4'Z)-4,4'-((3,3'-dichloro-[1,1'-biphenyl]-4,4'-diyl)bis(hydrazin-2-yl-1-ylidene))bis(5-methyl-2-phenyl-2,4-dihydro-3H-pyrazol-3-one)","","- C32 H24 Cl2 N8 O2 -","- C32 H24 Cl2 N8 O2 -","- C128 H96 Cl8 N32 O8 -","4","1","","Gorelik, Tatiana E.; Bekő, Sàndor L; Teteruk, Jaroslav; Heyse, Winfried; Schmidt, Martin U.","Analysis of diffuse scattering in electron diffraction data for the crystal structure determination of Pigment Orange 13, C<sub>32</sub>H<sub>24</sub>Cl<sub>2</sub>N<sub>8</sub>O<sub>2</sub>.","Acta crystallographica Section B, Structural science, crystal engineering and materials","2023","79","Pt 2","122","137","10.1107/S2052520623000720","","electron","0.0197","","","","","","","","","","","","","","","","","","has coordinates","283571","2023-05-06","10:43:01",""
"2022874","10.2847","0.0009","8.9809","0.0001","11.21","0.0004","90","","114.598","0.007","90","","941.46","0.1","296","2","293","2","","","","","","","","2","P 1 21/c 1","-P 2ybc","14","Cesium Tetraiodide","dicesium octaiodide","","- Cs I4 -","- Cs I4 -","- Cs4 I16 -","4","1","","Poreba, Tomasz; Garbarino, Gaston; Comboni, Davide; Mezouar, Mohamed","Deformation of polyiodides in Cs2I8 crystals at high pressure","Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials","2021","77","6","934","939","10.1107/S2052520621010192","","x-ray","0.41077","synchrotron","","0.0373","0.0317","","","0.0835","0.0898","","","","","","0.986","","","","has coordinates,has Fobs","286863","2023-10-10","02:15:27",""
"2022875","10.1323","0.0013","8.88899","0.00015","11.0453","0.0004","90","","114.957","0.009","90","","901.91","0.14","296","2","296","2","430000","","430000","","","","","2","P 1 21/c 1","-P 2ybc","14","Cesium Tetraiodide","dicesium octaiodide","","- Cs I4 -","- Cs I4 -","- Cs4 I16 -","4","1","","Poreba, Tomasz; Garbarino, Gaston; Comboni, Davide; Mezouar, Mohamed","Deformation of polyiodides in Cs2I8 crystals at high pressure","Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials","2021","77","6","934","939","10.1107/S2052520621010192","","x-ray","0.41077","synchrotron","","0.0355","0.0334","","","0.0985","0.1","","","","","","1.04","","","","has coordinates,has Fobs","288091","2023-12-06","15:50:33",""
"2022876","9.997","0.003","8.8025","0.0003","10.9003","0.0008","90","","115.28","0.02","90","","867.3","0.3","296","2","296","2","910000","","910000","","","","","2","P 1 21/c 1","-P 2ybc","14","Cesium Tetraiodide","dicesium octaiodide","","- Cs I4 -","- Cs I4 -","- Cs4 I16 -","4","1","","Poreba, Tomasz; Garbarino, Gaston; Comboni, Davide; Mezouar, Mohamed","Deformation of polyiodides in Cs2I8 crystals at high pressure","Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials","2021","77","6","934","939","10.1107/S2052520621010192","","x-ray","0.41077","synchrotron","","0.0379","0.0355","","","0.1048","0.1067","","","","","","1.108","","","","has coordinates,has Fobs","288091","2023-12-06","15:50:35",""
"2022877","9.934","0.002","8.7538","0.0002","10.8339","0.0006","90","","115.517","0.014","90","","850.2","0.2","296","2","296","2","1150000","","1150000","","","","","2","P 1 21/c 1","-P 2ybc","14","Cesium Tetraiodide","dicesium octaiodide","","- Cs I4 -","- Cs I4 -","- Cs4 I16 -","4","1","","Poreba, Tomasz; Garbarino, Gaston; Comboni, Davide; Mezouar, Mohamed","Deformation of polyiodides in Cs2I8 crystals at high pressure","Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials","2021","77","6","934","939","10.1107/S2052520621010192","","x-ray","0.41077","synchrotron","","0.0331","0.0314","","","0.0856","0.0872","","","","","","1.008","","","","has coordinates,has Fobs","288091","2023-12-06","15:50:44",""
"2022878","9.842","0.003","8.7061","0.0003","10.7364","0.001","90","","115.68","0.02","90","","829.1","0.3","296","2","296","2","1650000","","1650000","","","","","2","P 1 21/c 1","-P 2ybc","14","Cesium Tetraiodide","dicesium octaiodide","","- Cs I4 -","- Cs I4 -","- Cs4 I16 -","4","1","","Poreba, Tomasz; Garbarino, Gaston; Comboni, Davide; Mezouar, Mohamed","Deformation of polyiodides in Cs2I8 crystals at high pressure","Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials","2021","77","6","934","939","10.1107/S2052520621010192","","x-ray","0.41077","synchrotron","","0.0536","0.0519","","","0.1696","0.1713","","","","","","1.158","","","","has coordinates,has Fobs","288091","2023-12-06","15:50:47",""
"2022879","9.788","0.002","8.6889","0.0003","10.66","0.0007","90","","115.607","0.017","90","","817.6","0.2","296","2","296","2","1970000","","1970000","","","","","2","P 1 21/c 1","-P 2ybc","14","Cesium Tetraiodide","dicesium octaiodide","","- Cs I4 -","- Cs I4 -","- Cs4 I16 -","4","1","","Poreba, Tomasz; Garbarino, Gaston; Comboni, Davide; Mezouar, Mohamed","Deformation of polyiodides in Cs2I8 crystals at high pressure","Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials","2021","77","6","934","939","10.1107/S2052520621010192","","x-ray","0.41077","synchrotron","","0.0246","0.0233","","","0.0704","0.0714","","","","","","1.047","","","","has coordinates,has Fobs","288091","2023-12-06","15:50:57",""
"2022880","9.7195","0.0012","8.6486","0.0002","10.59","0.0004","90","","115.709","0.009","90","","802.07","0.12","296","2","296","2","2320000","","2320000","","","","","2","P 1 21/c 1","-P 2ybc","14","Cesium Tetraiodide","dicesium octaiodide","","- Cs I4 -","- Cs I4 -","- Cs4 I16 -","4","1","","Poreba, Tomasz; Garbarino, Gaston; Comboni, Davide; Mezouar, Mohamed","Deformation of polyiodides in Cs2I8 crystals at high pressure","Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials","2021","77","6","934","939","10.1107/S2052520621010192","","x-ray","0.41077","synchrotron","","0.0207","0.0194","","","0.0585","0.0594","","","","","","1.127","","","","has coordinates,has Fobs","288091","2023-12-06","15:50:59",""
"2022881","9.637","0.0013","8.6017","0.0002","10.4967","0.0004","90","","115.788","0.009","90","","783.46","0.13","296","2","296","2","2740000","","2740000","","","","","2","P 1 21/c 1","-P 2ybc","14","Cesium Tetraiodide","dicesium octaiodide","","- Cs I4 -","- Cs I4 -","- Cs4 I16 -","4","1","","Poreba, Tomasz; Garbarino, Gaston; Comboni, Davide; Mezouar, Mohamed","Deformation of polyiodides in Cs2I8 crystals at high pressure","Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials","2021","77","6","934","939","10.1107/S2052520621010192","","x-ray","0.41077","synchrotron","","0.0241","0.0233","","","0.0603","0.0609","","","","","","1.056","","","","has coordinates,has Fobs","288091","2023-12-06","15:51:09",""
"2022882","9.6171","0.0013","8.5889","0.0002","10.4726","0.0004","90","","115.81","0.01","90","","778.75","0.13","296","2","296","2","3050000","","3050000","","","","","2","P 1 21/c 1","-P 2ybc","14","Cesium Tetraiodide","dicesium octaiodide","","- Cs I4 -","- Cs I4 -","- Cs4 I16 -","4","1","","Poreba, Tomasz; Garbarino, Gaston; Comboni, Davide; Mezouar, Mohamed","Deformation of polyiodides in Cs2I8 crystals at high pressure","Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials","2021","77","6","934","939","10.1107/S2052520621010192","","x-ray","0.41077","synchrotron","","0.0303","0.0295","","","0.0816","0.0824","","","","","","1.126","","","","has coordinates,has Fobs","288091","2023-12-06","15:51:20",""
"2022883","9.5973","0.0015","8.5648","0.0002","10.4284","0.0004","90","","115.854","0.011","90","","771.4","0.14","296","2","296","2","3330000","","3330000","","","","","2","P 1 21/c 1","-P 2ybc","14","Cesium Tetraiodide","dicesium octaiodide","","- Cs I4 -","- Cs I4 -","- Cs4 I16 -","4","1","","Poreba, Tomasz; Garbarino, Gaston; Comboni, Davide; Mezouar, Mohamed","Deformation of polyiodides in Cs2I8 crystals at high pressure","Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials","2021","77","6","934","939","10.1107/S2052520621010192","","x-ray","0.41077","synchrotron","","0.0371","0.036","","","0.1007","0.1012","","","","","","1.101","","","","has coordinates,has Fobs","288091","2023-12-06","15:51:22",""
"2022884","9.4705","0.0013","8.5022","0.0002","10.2962","0.0004","90","","115.934","0.01","90","","745.56","0.12","296","2","296","2","4190000","","4190000","","","","","2","P 1 21/c 1","-P 2ybc","14","Cesium Tetraiodide","dicesium octaiodide","","- Cs I4 -","- Cs I4 -","- Cs4 I16 -","4","1","","Poreba, Tomasz; Garbarino, Gaston; Comboni, Davide; Mezouar, Mohamed","Deformation of polyiodides in Cs2I8 crystals at high pressure","Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials","2021","77","6","934","939","10.1107/S2052520621010192","","x-ray","0.41077","synchrotron","","0.0223","0.0217","","","0.0607","0.0611","","","","","","1.099","","","","has coordinates,has Fobs","288091","2023-12-06","15:51:22",""
"2022885","9.4109","0.0011","8.4696","0.0001","10.2258","0.0003","90","","115.972","0.009","90","","732.75","0.1","296","2","296","2","4710000","","4710000","","","","","2","P 1 21/c 1","-P 2ybc","14","Cesium Tetraiodide","dicesium octaiodide","","- Cs I4 -","- Cs I4 -","- Cs4 I16 -","4","1","","Poreba, Tomasz; Garbarino, Gaston; Comboni, Davide; Mezouar, Mohamed","Deformation of polyiodides in Cs2I8 crystals at high pressure","Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials","2021","77","6","934","939","10.1107/S2052520621010192","","x-ray","0.41077","synchrotron","","0.0343","0.0338","","","0.1318","0.1323","","","","","","1.284","","","","has coordinates,has Fobs","288091","2023-12-06","15:51:22",""
"2022886","9.3544","0.0014","8.4389","0.0002","10.1587","0.0004","90","","115.998","0.011","90","","720.79","0.13","296","2","296","2","5420000","","5420000","","","","","2","P 1 21/c 1","-P 2ybc","14","Cesium Tetraiodide","dicesium octaiodide","","- Cs I4 -","- Cs I4 -","- Cs4 I16 -","4","1","","Poreba, Tomasz; Garbarino, Gaston; Comboni, Davide; Mezouar, Mohamed","Deformation of polyiodides in Cs2I8 crystals at high pressure","Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials","2021","77","6","934","939","10.1107/S2052520621010192","","x-ray","0.41077","synchrotron","","0.0227","0.022","","","0.067","0.0677","","","","","","1.045","","","","has coordinates,has Fobs","288091","2023-12-06","15:51:22",""
"2022887","9.2978","0.0012","8.4056","0.0002","10.0857","0.0004","90","","116.015","0.009","90","","708.37","0.11","296","2","296","2","5910000","","5910000","","","","","2","P 1 21/c 1","-P 2ybc","14","Cesium Tetraiodide","dicesium octaiodide","","- Cs I4 -","- Cs I4 -","- Cs4 I16 -","4","1","","Poreba, Tomasz; Garbarino, Gaston; Comboni, Davide; Mezouar, Mohamed","Deformation of polyiodides in Cs2I8 crystals at high pressure","Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials","2021","77","6","934","939","10.1107/S2052520621010192","","x-ray","0.41077","synchrotron","","0.0197","0.0191","","","0.0479","0.0485","","","","","","1.012","","","","has coordinates,has Fobs","288091","2023-12-06","15:51:22",""
"2022888","13.70079","0.00019","7.16238","0.0001","25.8688","0.0004","90","","90","","90","","2538.51","0.06","100","2","100","2","","","","","","","","4","P b c a","-P 2ac 2ab","61","Deferiprone form IV","","","- C7 H9 N O2 -","- C7 H9 N O2 -","- C112 H144 N16 O32 -","16","2","LO5093","Rajendrakumar, Satyasree; Surampudi Venkata Sai Durga, Anuja; Balasubramanian, Sridhar","Strategic synthon approach in obtaining cocrystals and cocrystal polymorphs of a high-Z′ system deferiprone – an anti-thalassemia drug","Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials","2021","77","6","946","964","10.1107/S205252062100980X","","","0.71073","MoKα","","0.0519","0.0415","","","0.1098","0.1167","","","","","","1.055","","","","has coordinates,has Fobs","286864","2023-10-10","02:19:31",""
"2022889","22.55","0.004","22.55","0.004","6.8267","0.0001","90","","90","","90","","3471.4","0.9","100","2","100","2","","","","","","","","4","P 42/n :2","-P 4bc","86","","","","- C19 H21 N O6 -","- C19 H21 N O6 -","- C152 H168 N8 O48 -","8","1","LO5093","Rajendrakumar, Satyasree; Surampudi Venkata Sai Durga, Anuja; Balasubramanian, Sridhar","Strategic synthon approach in obtaining cocrystals and cocrystal polymorphs of a high-Z′ system deferiprone – an anti-thalassemia drug","Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials","2021","77","6","946","964","10.1107/S205252062100980X","","","0.71073","MoKα","","0.0839","0.0576","","","0.1209","0.131","","","","","","1.087","","","","has coordinates,has Fobs","286864","2023-10-10","02:19:34",""
"2022890","6.9488","0.0017","9.982","0.002","20.881","0.005","90","","90.927","0.007","90","","1448.2","0.6","100","2","100","2","","","","","","","","4","P 1 21 1","P 2yb","4","","Deferiprone-Catechol (2:3) cocrystal","","- C32 H36 N2 O10 -","- C32 H36 N2 O10 -","- C64 H72 N4 O20 -","2","1","LO5093","Rajendrakumar, Satyasree; Surampudi Venkata Sai Durga, Anuja; Balasubramanian, Sridhar","Strategic synthon approach in obtaining cocrystals and cocrystal polymorphs of a high-Z′ system deferiprone – an anti-thalassemia drug","Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials","2021","77","6","946","964","10.1107/S205252062100980X","","","0.71073","MoKα","","0.0639","0.0616","","","0.1666","0.1679","","","","","","1.112","","","","has coordinates,has disorder,has Fobs","286864","2023-10-10","02:19:36",""
"2022891","9.4231","0.0001","10.3938","0.0001","24.7171","0.0003","90","","90","","90","","2420.84","0.05","100","2","100","2","","","","","","","","4","P b c a","-P 2ac 2ab","61","Deferiprone-Catechol (1:1)","","","- C13 H15 N O4 -","- C13 H15 N O4 -","- C104 H120 N8 O32 -","8","1","LO5093","Rajendrakumar, Satyasree; Surampudi Venkata Sai Durga, Anuja; Balasubramanian, Sridhar","Strategic synthon approach in obtaining cocrystals and cocrystal polymorphs of a high-Z′ system deferiprone – an anti-thalassemia drug","Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials","2021","77","6","946","964","10.1107/S205252062100980X","","","0.71073","MoKα","","0.0623","0.0442","","","0.0984","0.1069","","","","","","1.035","","","","has coordinates,has Fobs","286864","2023-10-10","02:19:39",""
"2022892","12.867","0.003","9.55","0.002","10.487","0.002","90","","110.761","0.007","90","","1205","0.4","100","2","100","2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","Deferiprone-Catechol (1:1) cocrystal","","","- C13 H15 N O4 -","- C13 H15 N O4 -","- C52 H60 N4 O16 -","4","1","LO5093","Rajendrakumar, Satyasree; Surampudi Venkata Sai Durga, Anuja; Balasubramanian, Sridhar","Strategic synthon approach in obtaining cocrystals and cocrystal polymorphs of a high-Z′ system deferiprone – an anti-thalassemia drug","Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials","2021","77","6","946","964","10.1107/S205252062100980X","","","0.71073","MoKα","","0.1106","0.0863","","","0.194","0.2032","","","","","","1.25","","","","has coordinates,has Fobs","286864","2023-10-10","02:19:49",""
"2022893","6.83171","0.00009","7.09634","0.0001","10.01294","0.00014","72.4243","0.0004","85.7351","0.0004","73.9285","0.0004","444.659","0.011","100","2","100","2","","","","","","","","4","P -1","-P 1","2","","","","- C10 H12 N O3 -","- C10 H12 N O3 -","- C20 H24 N2 O6 -","2","1","LO5093","Rajendrakumar, Satyasree; Surampudi Venkata Sai Durga, Anuja; Balasubramanian, Sridhar","Strategic synthon approach in obtaining cocrystals and cocrystal polymorphs of a high-Z′ system deferiprone – an anti-thalassemia drug","Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials","2021","77","6","946","964","10.1107/S205252062100980X","","","0.71073","MoKα","","0.0395","0.0364","","","0.1001","0.1023","","","","","","1.048","","","","has coordinates,has Fobs","286864","2023-10-10","02:19:52",""
"2022894","11.71471","0.00015","7.32566","0.0001","22.0867","0.0003","90","","100.608","0.0007","90","","1863.04","0.04","100","2","100","2","","","","","","","","4","P 1 21/n 1","-P 2yn","14","bis(Deferiprone) Resorcinol (2:1)","","","- C20 H24 N2 O6 -","- C20 H24 N2 O6 -","- C80 H96 N8 O24 -","4","1","LO5093","Rajendrakumar, Satyasree; Surampudi Venkata Sai Durga, Anuja; Balasubramanian, Sridhar","Strategic synthon approach in obtaining cocrystals and cocrystal polymorphs of a high-Z′ system deferiprone – an anti-thalassemia drug","Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials","2021","77","6","946","964","10.1107/S205252062100980X","","","0.71073","MoKα","","0.0855","0.054","","","0.1161","0.1316","","","","","","1.021","","","","has coordinates,has Fobs","286864","2023-10-10","02:19:55",""
"2022895","7.13393","0.00008","18.2199","0.0002","9.1517","0.0001","90","","95.4213","0.0004","90","","1184.21","0.02","100","2","100","2","","","","","","","","4","P 1 21/n 1","-P 2yn","14","Deferiprone - Resorcinol (1:1) cocrystal","","","- C13 H15 N O4 -","- C13 H15 N O4 -","- C52 H60 N4 O16 -","4","1","LO5093","Rajendrakumar, Satyasree; Surampudi Venkata Sai Durga, Anuja; Balasubramanian, Sridhar","Strategic synthon approach in obtaining cocrystals and cocrystal polymorphs of a high-Z′ system deferiprone – an anti-thalassemia drug","Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials","2021","77","6","946","964","10.1107/S205252062100980X","","","0.71073","MoKα","","0.0375","0.0351","","","0.1029","0.1053","","","","","","1.089","","","","has coordinates,has Fobs","286864","2023-10-10","02:19:56",""
"2022896","6.9983","0.0002","18.4416","0.0006","28.896","0.0008","90","","90","","90","","3729.31","0.19","100","2","100","2","","","","","","","","4","P b c a","-P 2ac 2ab","61","Bis(Deferiprone) phloroglucinol (2:1)","","","- C20 H24 N2 O7 -","- C20 H24 N2 O7 -","- C160 H192 N16 O56 -","8","1","LO5093","Rajendrakumar, Satyasree; Surampudi Venkata Sai Durga, Anuja; Balasubramanian, Sridhar","Strategic synthon approach in obtaining cocrystals and cocrystal polymorphs of a high-Z′ system deferiprone – an anti-thalassemia drug","Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials","2021","77","6","946","964","10.1107/S205252062100980X","","","0.71073","MoKα","","0.1045","0.0565","","","0.0998","0.115","","","","","","1.041","","","","has coordinates,has Fobs","286864","2023-10-10","02:19:56",""
"2022897","7.9892","0.0019","10.197","0.003","12.876","0.004","91.088","0.008","93.874","0.007","90.209","0.007","1046.4","0.5","100","2","100","2","","","","","","","","4","P -1","-P 1","2","Deferiprone Phloroglucinol hydrate (2:1:2)","","","- C20 H28 N2 O9 -","- C20 H28 N2 O9 -","- C40 H56 N4 O18 -","2","1","LO5093","Rajendrakumar, Satyasree; Surampudi Venkata Sai Durga, Anuja; Balasubramanian, Sridhar","Strategic synthon approach in obtaining cocrystals and cocrystal polymorphs of a high-Z′ system deferiprone – an anti-thalassemia drug","Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials","2021","77","6","946","964","10.1107/S205252062100980X","","","0.71073","MoKα","","0.086","0.0841","","","0.2036","0.2045","","","","","","1.246","","","","has coordinates,has Fobs","286864","2023-10-10","02:19:56",""
"2022898","28.0626","0.0004","9.2719","0.0001","14.6075","0.0002","90","","107.081","0.0005","90","","3633.13","0.08","100","2","100","2","","","","","","","","4","C 1 2/c 1","-C 2yc","15","Deferiprone-bis(Pyrogallol) (1:2)","","","- C19 H21 N O8 -","- C19 H21 N O8 -","- C152 H168 N8 O64 -","8","1","LO5093","Rajendrakumar, Satyasree; Surampudi Venkata Sai Durga, Anuja; Balasubramanian, Sridhar","Strategic synthon approach in obtaining cocrystals and cocrystal polymorphs of a high-Z′ system deferiprone – an anti-thalassemia drug","Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials","2021","77","6","946","964","10.1107/S205252062100980X","","","0.71073","MoKα","","0.0379","0.035","","","0.0936","0.0967","","","","","","1.046","","","","has coordinates,has Fobs","286864","2023-10-10","02:19:56",""
"2022899","14.592","0.002","9.3121","0.0011","26.795","0.004","90","","90","","90","","3641","0.9","100","2","100","2","","","","","","","","4","P n a 21","P 2c -2n","33","Deferiprone-Pyrogallol (2:4)","","","- C19 H21 N O8 -","- C19 H21 N O8 -","- C152 H168 N8 O64 -","8","2","LO5093","Rajendrakumar, Satyasree; Surampudi Venkata Sai Durga, Anuja; Balasubramanian, Sridhar","Strategic synthon approach in obtaining cocrystals and cocrystal polymorphs of a high-Z′ system deferiprone – an anti-thalassemia drug","Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials","2021","77","6","946","964","10.1107/S205252062100980X","","","0.71073","MoKα","","0.1648","0.073","","","0.1301","0.1557","","","","","","1.046","","","","has coordinates,has Fobs","286864","2023-10-10","02:19:56",""
"2022900","6.639","0.002","8.3489","0.0002","6.4786","0.0002","90.77","0.002","101.94","0.01","86.747","0.008","350.76","0.11","293","1","293","1","101","","101","","","","","4","P -1","-P 1","2","meyerhofferite","","","- B3 Ca H7 O9 -","- B3 Ca O9 -","- B6 Ca2 O18 -","2","1","DK5106","Comboni, Davide; Poreba, Tomasz; Pagliaro, Francesco; Battiston, Tommaso; Lotti, Paolo; Gatta, Giacomo Diego; Garbarino, Gaston; Hanfland, Michael","Crystal structure of the high-P polymorph of Ca2B6O6(OH)10·2(H2O) (meyerhofferite)","Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials","2021","77","6","940","945","10.1107/S2052520621009768","","x-ray","0.41066","synchrotron","","0.0511","0.0497","","","0.0671","0.0675","","","","4.21","4.21","4.1","","","","has coordinates,has Fobs","286867","2023-10-10","02:21:40",""
"2022901","6.55","0.002","8.2005","0.0002","6.4337","0.0002","90.367","0.003","102.63","0.01","86.784","0.009","336.68","0.1","293","","293","1","1310000","","1310000","","","","","4","P -1","-P 1","2","meyerhofferite","","","- B3 Ca H7 O9 -","- B3 Ca O9 -","- B6 Ca2 O18 -","2","1","DK5106","Comboni, Davide; Poreba, Tomasz; Pagliaro, Francesco; Battiston, Tommaso; Lotti, Paolo; Gatta, Giacomo Diego; Garbarino, Gaston; Hanfland, Michael","Crystal structure of the high-P polymorph of Ca2B6O6(OH)10·2(H2O) (meyerhofferite)","Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials","2021","77","6","940","945","10.1107/S2052520621009768","","x-ray","0.41066","synchrotron","","0.0541","0.0519","","","0.067","0.0675","","","","4.14","4.14","3.99","","","","has coordinates,has Fobs","286867","2023-10-10","02:21:43",""
"2022902","6.478","0.003","8.0733","0.0002","6.3923","0.0002","89.972","0.003","103.3","0.01","86.857","0.009","324.82","0.15","293","","293","1","2950000","","2950000","","","","","4","P -1","-P 1","2","meyerhofferite","","","- B3 Ca H7 O9 -","- B3 Ca O9 -","- B6 Ca2 O18 -","2","1","DK5106","Comboni, Davide; Poreba, Tomasz; Pagliaro, Francesco; Battiston, Tommaso; Lotti, Paolo; Gatta, Giacomo Diego; Garbarino, Gaston; Hanfland, Michael","Crystal structure of the high-P polymorph of Ca2B6O6(OH)10·2(H2O) (meyerhofferite)","Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials","2021","77","6","940","945","10.1107/S2052520621009768","","x-ray","0.41066","synchrotron","","0.0508","0.0483","","","0.062","0.0626","","","","3.48","3.48","3.35","","","","has coordinates,has Fobs","286867","2023-10-10","02:21:46",""
"2022903","6.465","0.003","8.059","0.003","6.388","0.003","89.922","0.003","103.38","0.01","86.859","0.01","323.3","0.2","293","","293","1","3140000","","3140000","","","","","4","P -1","-P 1","2","meyerhofferite","","","- B3 Ca H7 O9 -","- B3 Ca O9 -","- B6 Ca2 O18 -","2","1","DK5106","Comboni, Davide; Poreba, Tomasz; Pagliaro, Francesco; Battiston, Tommaso; Lotti, Paolo; Gatta, Giacomo Diego; Garbarino, Gaston; Hanfland, Michael","Crystal structure of the high-P polymorph of Ca2B6O6(OH)10·2(H2O) (meyerhofferite)","Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials","2021","77","6","940","945","10.1107/S2052520621009768","","x-ray","0.41066","synchrotron","","0.0493","0.0465","","","0.062","0.0627","","","","3.63","3.63","3.48","","","","has coordinates,has Fobs","286867","2023-10-10","02:21:56",""
"2022904","6.124","0.003","7.6014","0.0003","6.8051","0.0003","97.548","0.004","107.416","0.015","100.462","0.012","291.36","0.15","293","1","293","1","3750000","","3750000","","","","","4","P -1","-P 1","2","meyerhofferite","","","- B3 Ca H7 O9 -","- B3 Ca O9 -","- B6 Ca2 O18 -","2","1","DK5106","Comboni, Davide; Poreba, Tomasz; Pagliaro, Francesco; Battiston, Tommaso; Lotti, Paolo; Gatta, Giacomo Diego; Garbarino, Gaston; Hanfland, Michael","Crystal structure of the high-P polymorph of Ca2B6O6(OH)10·2(H2O) (meyerhofferite)","Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials","2021","77","6","940","945","10.1107/S2052520621009768","","x-ray","0.41066","synchrotron","","0.0464","0.0445","","","0.06","0.0604","","","","3.33","3.33","3.21","","","","has coordinates,has Fobs","286867","2023-10-10","02:22:01",""
"2022905","6.095","0.003","7.559","0.0002","6.7696","0.0002","97.576","0.003","107.579","0.014","100.34","0.011","286.68","0.14","293","1","293","1","5100000","","5100000","","","","","4","P -1","-P 1","2","meyerhofferite","","","- B3 Ca H7 O9 -","- B3 Ca O9 -","- B6 Ca2 O18 -","2","1","DK5106","Comboni, Davide; Poreba, Tomasz; Pagliaro, Francesco; Battiston, Tommaso; Lotti, Paolo; Gatta, Giacomo Diego; Garbarino, Gaston; Hanfland, Michael","Crystal structure of the high-P polymorph of Ca2B6O6(OH)10·2(H2O) (meyerhofferite)","Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials","2021","77","6","940","945","10.1107/S2052520621009768","","x-ray","0.41066","synchrotron","","0.0531","0.0514","","","0.0648","0.0651","","","","3.61","3.61","3.49","","","","has coordinates,has Fobs","286867","2023-10-10","02:22:05",""
"2022906","6.071","0.003","7.5224","0.0002","6.7393","0.0002","97.606","0.003","107.703","0.014","100.254","0.012","282.75","0.14","293","1","293","1","6370000","","6370000","","","","","4","P -1","-P 1","2","meyerhofferite","","","- B3 Ca H7 O9 -","- B3 Ca O9 -","- B6 Ca2 O18 -","2","1","DK5106","Comboni, Davide; Poreba, Tomasz; Pagliaro, Francesco; Battiston, Tommaso; Lotti, Paolo; Gatta, Giacomo Diego; Garbarino, Gaston; Hanfland, Michael","Crystal structure of the high-P polymorph of Ca2B6O6(OH)10·2(H2O) (meyerhofferite)","Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials","2021","77","6","940","945","10.1107/S2052520621009768","","x-ray","0.41066","synchrotron","","0.0405","0.0387","","","0.0516","0.0522","","","","3","3","2.92","","","","has coordinates,has Fobs","286867","2023-10-10","02:22:10",""
"2022907","6.05","0.003","7.4908","0.0002","6.7136","0.0003","97.629","0.003","107.773","0.014","100.211","0.011","279.42","0.14","293","1","293","1","7380000","","7380000","","","","","4","P -1","-P 1","2","meyerhofferite","","","- B3 Ca H7 O9 -","- B3 Ca O9 -","- B6 Ca2 O18 -","2","1","DK5106","Comboni, Davide; Poreba, Tomasz; Pagliaro, Francesco; Battiston, Tommaso; Lotti, Paolo; Gatta, Giacomo Diego; Garbarino, Gaston; Hanfland, Michael","Crystal structure of the high-P polymorph of Ca2B6O6(OH)10·2(H2O) (meyerhofferite)","Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials","2021","77","6","940","945","10.1107/S2052520621009768","","x-ray","0.41066","synchrotron","","0.0459","0.0434","","","0.0556","0.0562","","","","3.43","3.43","3.32","","","","has coordinates,has Fobs","286867","2023-10-10","02:22:15",""
"2023151","35.421","0.003","9.928","0.0005","7.1277","0.0003","90","","95.396","0.005","90","","2495.4","0.3","295","2","295","2","","","","","","","","5","C 1 2/c 1","-C 2yc","15","","","","- C11 H8 N3 O5 Zn -","- C11 H8 N3 O5 Zn -","- C88 H64 N24 O40 Zn8 -","8","1","","Farahmand Kateshali, Arash; Soleimannejad, Janet; Janczak, Jan","Ultrasound-assisted synthesis of a Eu3±functionalized ZnII coordination polymer as a fluorescent dual detection probe for highly sensitive recognition of HgII and L-Cys","Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials","2024","80","3","208","218","10.1107/S2052520624003019","","","0.71073","MoKα","","0.0705","0.064","","","0.1602","0.1638","","","","","","1.042","","","","has coordinates","292197","2024-06-05","02:08:31",""
"2023223","8.8398","0.0006","9.9196","0.0008","12.8239","0.001","97.633","0.006","93.948","0.006","107.385","0.007","1056.59","0.15","100","2","100","2","","","","","","","","6","P -1","-P 1","2","","","","- C36 H38.6 Cl2 Cu N8 O11.3 -","- C36 H36 Cl2 Cu N8 O11.3 -","- C36 H36 Cl2 Cu N8 O11.3 -","1","0.5","AW5090","Loukopoulos, Edward; Papatriantafyllopoulou, Constantina; Moushi, Eleni; Kitos, Alexandros A.; Tasiopoulos, Anastasios J.; Perlepes, Spyros P.; Nastopoulos, Vassilios","Solvatomorphism in a series of copper(II) complexes with the 5-phenylimidazole/perchlorate system as ligands.","Acta crystallographica Section B, Structural science, crystal engineering and materials","2024","80","Pt 4","347","359","10.1107/S2052520624005948","","","0.71073","MoKα","","0.0619","0.0565","","","0.1615","0.1672","","","","","","1.11","","","","has coordinates,has Fobs","294673","2024-09-07","05:28:44",""
"2023224","9.3557","0.0007","9.838","0.001","13.0238","0.001","75.71","0.008","89.649","0.006","69.657","0.008","1084.99","0.18","100","2","100","2","","","","","","","","6","P -1","-P 1","2","","","","- C38 H40 Cl2 Cu N8 O10 -","- C38 H40 Cl2 Cu N8 O10 -","- C38 H40 Cl2 Cu N8 O10 -","1","0.5","","Loukopoulos, Edward; Papatriantafyllopoulou, Constantina; Moushi, Eleni; Kitos, Alexandros A.; Tasiopoulos, Anastasios J.; Perlepes, Spyros P.; Nastopoulos, Vassilios","Solvatomorphism in a series of copper(II) complexes with the 5-phenylimidazole/perchlorate system as ligands.","Acta crystallographica Section B, Structural science, crystal engineering and materials","2024","80","Pt 4","347","359","10.1107/S2052520624005948","","","0.71073","MoKα","","0.0688","0.0651","","","0.1685","0.1722","","","","","","1.05","","","","has coordinates,has disorder,has Fobs","294673","2024-09-07","05:28:44",""
"2023225","9.3377","0.0003","9.7888","0.0004","12.987","0.0006","103.114","0.005","90.344","0.005","109.408","0.004","1086.13","0.09","100","2","100","2","","","","","","","","6","P -1","-P 1","2","","","","- C40 H44 Cl2 Cu N8 O10 -","- C40 H44 Cl2 Cu N8 O10 -","- C40 H44 Cl2 Cu N8 O10 -","1","0.5","","Loukopoulos, Edward; Papatriantafyllopoulou, Constantina; Moushi, Eleni; Kitos, Alexandros A.; Tasiopoulos, Anastasios J.; Perlepes, Spyros P.; Nastopoulos, Vassilios","Solvatomorphism in a series of copper(II) complexes with the 5-phenylimidazole/perchlorate system as ligands.","Acta crystallographica Section B, Structural science, crystal engineering and materials","2024","80","Pt 4","347","359","10.1107/S2052520624005948","","","0.71073","MoKα","","0.0725","0.0661","","","0.1697","0.1758","","","","","","1.074","","","","has coordinates,has disorder,has Fobs","294673","2024-09-07","05:28:44",""
"2023226","9.1329","0.0006","10.0787","0.0007","13.0825","0.0008","103.496","0.006","94.562","0.005","105.229","0.006","1117.04","0.14","100","2","100","2","","","","","","","","6","P -1","-P 1","2","","","","- C42 H48 Cl2 Cu N8 O10 -","- C42 H48 Cl2 Cu N8 O10 -","- C42 H48 Cl2 Cu N8 O10 -","1","0.5","","Loukopoulos, Edward; Papatriantafyllopoulou, Constantina; Moushi, Eleni; Kitos, Alexandros A.; Tasiopoulos, Anastasios J.; Perlepes, Spyros P.; Nastopoulos, Vassilios","Solvatomorphism in a series of copper(II) complexes with the 5-phenylimidazole/perchlorate system as ligands.","Acta crystallographica Section B, Structural science, crystal engineering and materials","2024","80","Pt 4","347","359","10.1107/S2052520624005948","","","0.71073","MoKα","","0.047","0.0362","","","0.0861","0.094","","","","","","1.074","","","","has coordinates,has Fobs","294673","2024-09-07","05:28:44",""
"2023227","9.4157","0.0005","9.9855","0.0006","13.6726","0.0007","106.181","0.005","96.455","0.004","106.527","0.005","1157.64","0.12","100","2","100","2","","","","","","","","6","P -1","-P 1","2","","","","- C44 H52 Cl2 Cu N8 O10 -","- C44 H52 Cl2 Cu N8 O10 -","- C44 H52 Cl2 Cu N8 O10 -","1","0.5","","Loukopoulos, Edward; Papatriantafyllopoulou, Constantina; Moushi, Eleni; Kitos, Alexandros A.; Tasiopoulos, Anastasios J.; Perlepes, Spyros P.; Nastopoulos, Vassilios","Solvatomorphism in a series of copper(II) complexes with the 5-phenylimidazole/perchlorate system as ligands.","Acta crystallographica Section B, Structural science, crystal engineering and materials","2024","80","Pt 4","347","359","10.1107/S2052520624005948","","","1.54184","CuKα","","0.068","0.0587","","","0.1498","0.1564","","","","","","1.064","","","","has coordinates,has Fobs","294673","2024-09-07","05:28:44",""
"2023228","9.1544","0.0004","9.8343","0.0005","14.2557","0.0008","91.493","0.004","107.948","0.005","109.075","0.005","1142.38","0.11","100","2","100","2","","","","","","","","6","P -1","-P 1","2","","","","- C42 H46 Cl2 Cu N10 O10 -","- C42 H46 Cl2 Cu N10 O10 -","- C42 H46 Cl2 Cu N10 O10 -","1","0.5","","Loukopoulos, Edward; Papatriantafyllopoulou, Constantina; Moushi, Eleni; Kitos, Alexandros A.; Tasiopoulos, Anastasios J.; Perlepes, Spyros P.; Nastopoulos, Vassilios","Solvatomorphism in a series of copper(II) complexes with the 5-phenylimidazole/perchlorate system as ligands.","Acta crystallographica Section B, Structural science, crystal engineering and materials","2024","80","Pt 4","347","359","10.1107/S2052520624005948","","","0.71073","MoKα","","0.0434","0.0369","","","0.0895","0.0947","","","","","","1.056","","","","has coordinates,has Fobs","294673","2024-09-07","05:28:44",""
"2023229","9.4814","0.0004","9.7136","0.0005","13.3146","0.0009","69.117","0.006","80.66","0.005","68.833","0.005","1067.61","0.11","100","2","100","2","","","","","","","","6","P -1","-P 1","2","","","","- C42 H44 Cl2 Cu N8 O10 -","- C42 H44 Cl2 Cu N8 O10 -","- C42 H44 Cl2 Cu N8 O10 -","1","0.5","","Loukopoulos, Edward; Papatriantafyllopoulou, Constantina; Moushi, Eleni; Kitos, Alexandros A.; Tasiopoulos, Anastasios J.; Perlepes, Spyros P.; Nastopoulos, Vassilios","Solvatomorphism in a series of copper(II) complexes with the 5-phenylimidazole/perchlorate system as ligands.","Acta crystallographica Section B, Structural science, crystal engineering and materials","2024","80","Pt 4","347","359","10.1107/S2052520624005948","","","0.71073","MoKα","","0.0727","0.0517","","","0.1189","0.1348","","","","","","1.062","","","","has coordinates,has Fobs","294673","2024-09-07","05:28:44",""
"2023230","9.0943","0.0005","25.0287","0.0017","10.0253","0.0005","90","","107.509","0.006","90","","2176.2","0.2","100","2","100","2","","","","","","","","6","P 1 21/n 1","-P 2yn","14","","","","- C44 H48 Cl2 Cu N8 O10 -","- C44 H48 Cl2 Cu N8 O10 -","- C88 H96 Cl4 Cu2 N16 O20 -","2","0.5","","Loukopoulos, Edward; Papatriantafyllopoulou, Constantina; Moushi, Eleni; Kitos, Alexandros A.; Tasiopoulos, Anastasios J.; Perlepes, Spyros P.; Nastopoulos, Vassilios","Solvatomorphism in a series of copper(II) complexes with the 5-phenylimidazole/perchlorate system as ligands.","Acta crystallographica Section B, Structural science, crystal engineering and materials","2024","80","Pt 4","347","359","10.1107/S2052520624005948","","","0.71073","MoKα","","0.0981","0.0621","","","0.1411","0.1568","","","","","","1.175","","","","has coordinates,has Fobs","294673","2024-09-07","05:28:44",""
"2023231","9.3679","0.0009","10.2347","0.0008","12.5311","0.0015","79.661","0.008","84.578","0.009","73.249","0.008","1130.6","0.2","100","2","100","2","","","","","","","","6","P -1","-P 1","2","","","","- C44 H48 Cl2 Cu N8 O12 -","- C44 H48 Cl2 Cu N8 O12 -","- C44 H48 Cl2 Cu N8 O12 -","1","0.5","AW5090","Loukopoulos, Edward; Papatriantafyllopoulou, Constantina; Moushi, Eleni; Kitos, Alexandros A.; Tasiopoulos, Anastasios J.; Perlepes, Spyros P.; Nastopoulos, Vassilios","Solvatomorphism in a series of copper(II) complexes with the 5-phenylimidazole/perchlorate system as ligands.","Acta crystallographica Section B, Structural science, crystal engineering and materials","2024","80","Pt 4","347","359","10.1107/S2052520624005948","","","0.71073","MoKα","","0.1146","0.0689","","","0.1506","0.1842","","","","","","1.061","","","","has coordinates,has Fobs","294673","2024-09-07","05:28:44",""
"2023232","10.0363","0.0005","10.1867","0.0006","11.9902","0.0006","83.078","0.005","82.032","0.004","70.015","0.005","1137.37","0.11","100","2","100","2","","","","","","","","6","P -1","-P 1","2","","","","- C44 H48 Cl2 Cu N8 O12 -","- C44 H48 Cl2 Cu N8 O12 -","- C44 H48 Cl2 Cu N8 O12 -","1","0.5","AW5090","Loukopoulos, Edward; Papatriantafyllopoulou, Constantina; Moushi, Eleni; Kitos, Alexandros A.; Tasiopoulos, Anastasios J.; Perlepes, Spyros P.; Nastopoulos, Vassilios","Solvatomorphism in a series of copper(II) complexes with the 5-phenylimidazole/perchlorate system as ligands.","Acta crystallographica Section B, Structural science, crystal engineering and materials","2024","80","Pt 4","347","359","10.1107/S2052520624005948","","","0.71073","MoKα","","0.0496","0.0423","","","0.107","0.1132","","","","","","1.067","","","","has coordinates,has Fobs","294673","2024-09-07","05:28:44",""
"2023233","8.6577","0.0004","9.8396","0.0004","12.82","0.0006","97.084","0.004","93.897","0.004","108.096","0.004","1023.61","0.08","100","2","100","2","","","","","","","","6","P -1","-P 1","2","","","","- C40 H42 Cl2 Cu N8 O9 -","- C40 H42 Cl2 Cu N8 O9 -","- C40 H42 Cl2 Cu N8 O9 -","1","0.5","AW5090","Loukopoulos, Edward; Papatriantafyllopoulou, Constantina; Moushi, Eleni; Kitos, Alexandros A.; Tasiopoulos, Anastasios J.; Perlepes, Spyros P.; Nastopoulos, Vassilios","Solvatomorphism in a series of copper(II) complexes with the 5-phenylimidazole/perchlorate system as ligands.","Acta crystallographica Section B, Structural science, crystal engineering and materials","2024","80","Pt 4","347","359","10.1107/S2052520624005948","","","0.71073","MoKα","","0.0337","0.0311","","","0.0803","0.083","","","","","","1.051","","","","has coordinates,has disorder,has Fobs","294673","2024-09-07","05:28:44",""
"2100000","4.2753","0.0015","8.311","0.003","14.092","0.005","107.23","0.03","93.53","0.02","97.17","0.03","471.9","0.3","293","10","293","","","","","","","","","5","P -1","-P 1","2","Bis(N-methyl-imidazolono)triphendioxazine","6,14-Dichlor-1,9-dimethyl-1,3,9,11-tetrahydro-diimidazo[4,5-b:4',5'-m] triphendioxazin-2,10-dion","","- C22 H12 Cl2 N6 O4 -","- C22 H12 Cl2 N6 O4 -","- C22 H12 Cl2 N6 O4 -","1","0.5","AV5015","Schmidt, Martin U.; Ermrich, Martin; Dinnebier, Robert E.","Determination of the structure of the violet pigment C~22~H~12~Cl~2~N~6~O~4~ from a non-indexed X-ray powder diagram","Acta Crystallographica Section B","2005","61","1","37","45","10.1107/S010876810402693X","","","1.54059","Cu-Ka","","0.162","","","","","0.212","","","","","","11.5","","","","has coordinates","202023","2020-10-21","18:00:00",""
"2100001","4.3346","","8.4193","","13.9057","","106.947","","92.9106","","95.118","","481.934","","","","293","","","","","","","","","5","P -1","-P 1","2","Bis(N-methyl-imidazolono)triphendioxazine","6,14-Dichlor-1,9-dimethyl-1,3,9,11-tetrahydro-diimidazo[4,5-b:4',5'-m] triphendioxazin-2,10-dion","","- C22 H12 Cl2 N6 O4 -","- C22 H12 Cl2 N6 O4 -","- C22 H12 Cl2 N6 O4 -","1","0.5","AV5015","Schmidt, Martin U.; Ermrich, Martin; Dinnebier, Robert E.","Determination of the structure of the violet pigment C~22~H~12~Cl~2~N~6~O~4~ from a non-indexed X-ray powder diagram","Acta Crystallographica Section B","2005","61","1","37","45","10.1107/S010876810402693X","","","1.54059","Cu-Ka","","","","","","","","","","","","","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2100002","5.2696","0.0001","5.2696","0.0001","7.7105","0.0002","90","","90","","90","","214.106","0.008","293","","295","","","","","","","","","3","P 42/m","-P 4c","84","","","","- Ca F6 Tb -","- Ca F6 Tb -","- Ca2 F12 Tb2 -","2","0.25","","Josse, Michaël; Dubois, Marc; El-Ghozzi, Malika; Cellier, Joël; Avignant, Daniel","Anti-KSbF~6~ structure of CaTbF~6~ and CdTbF~6~: a confirmation of the singular crystal chemistry of Tb^4+^ in fluorides","Acta Crystallographica, Section B: Structural Science","2005","61","1","1","10","10.1107/s0108768104026928","","","","","","","","","","","","","","","","","","","","","has coordinates","277834","2022-09-14","16:39:43",""
"2100003","5.1877","0.00002","5.1877","0.00002","7.69451","0.00003","90","","90","","90","","207.077","0.001","293","","295","","","","","","","","","3","P 42/m","-P 4c","84","","","","- Cd F6 Tb -","- Cd F6 Tb -","- Cd2 F12 Tb2 -","2","0.25","","Josse, Michaël; Dubois, Marc; El-Ghozzi, Malika; Cellier, Joël; Avignant, Daniel","Anti-KSbF~6~ structure of CaTbF~6~ and CdTbF~6~: a confirmation of the singular crystal chemistry of Tb^4+^ in fluorides","Acta Crystallographica, Section B: Structural Science","2005","61","1","1","10","10.1107/s0108768104026928","","","","","","","","","","","","","","","","","","","","","has coordinates","277836","2022-09-14","17:02:02",""
"2100004","15.1","0.001","3.6382","0.0002","10.0595","0.0007","90","0.009","105.585","0.006","90","0.009","532.32","0.06","9.6","0.5","9.6","0.5","","","","","","","","3","C 1 2/m 1","-C 2y","12","","","","- Cu0.63 O5 V2 -","- Cu0.624667 O5 V2 -","- Cu3.748 O30 V12 -","6","0.75","","Streltsov, Victor A.; Nakashima, Philip N. H.; Sobolev, Alexandre N.; Ozerov, Ruslan P.","Crystal structure study of a β'-copper vanadium bronze, Cu~x~V~2~O~5~ (x= 0.63), by X-ray and convergent beam electron diffraction","Acta Crystallographica, Section B: Structural Science","2005","61","1","17","24","10.1107/s0108768104027739","","","","","","","","","","","","","","","","","","","","","has coordinates","209106","2020-10-21","18:00:00",""
"2100005","10.8548","0.0002","9.752","0.0001","6.1152","0.0001","90","","90","","90","","647.331","0.017","363","","","","","","","","","","","4","P n 21 a","P -2ac -2n","33","4-piperidinic acid","piperidine-4-carboxylic acid","","- C6 H11 N O2 -","- C6 H11 N O2 -","- C24 H44 N4 O8 -","4","1","AV5021","Asiloé J. Mora; Edward E. Ávila; Gerzon E. Delgado; Andrew N. Fitch; Michella Brunelli","Temperature effects on the hydrogen-bond patterns in 4-piperidinecarboxylic acid","Acta Crystallographica Section B","2005","61","1","96","102","10.1107/S0108768104031738","","","0.334971","Synchrotron","","","","","","","","","","2.37","","","","","","","has coordinates,has Fobs","201972","2020-10-21","18:00:00",""
"2100006","11.7537","0.0005","10.1013","0.0005","5.5787","0.0002","90","","90","","90","","662.35","0.05","543","","","","","","","","","","","4","P 21 21 21","P 2ac 2ab","19","4-piperinic acid","piperidine-4-carboxylic acid","","- C6 H11 N O2 -","- C6 H11 N O2 -","- C24 H44 N4 O8 -","4","1","AV5021","Asiloé J. Mora; Edward E. Ávila; Gerzon E. Delgado; Andrew N. Fitch; Michella Brunelli","Temperature effects on the hydrogen-bond patterns in 4-piperidinecarboxylic acid","Acta Crystallographica Section B","2005","61","1","96","102","10.1107/S0108768104031738","","","0.334971","synchrotron","","","","","","","","","","2.29","","","","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2100007","19.499","0.003","4.7884","0.0006","15.106","0.002","90","","90","","90","","1410.4","0.3","293","2","293","2","","","","","","","","3","P n a 21","P 2c -2n","33","","4-(3,5-dimethyl-1H-pyrazol-1-yl)-2-phenyl-pyrimidyne","","- C16 H16 N4 -","- C16 H16 N4 -","- C64 H64 N16 -","4","1","AV5023","Eugenia V. Peresypkina; Mark B. Bushuev; Alexander V. Virovets; Victor P. Krivopalov; Ludmila G. Lavrenova; Stanislav V. Larionov","Three differently coloured concomitant polymorphs: synthesis, structure and packing analysis of (4-(3',5'-dimethyl-1<i>H</i>-pyrazol-1'-yl)-6-methyl-2-phenylpyrimidine)dichlorocopper(II)","Acta Crystallographica Section B","2005","61","2","164","173","10.1107/S010876810403294X","","","0.71073","MoKα","","0.1646","0.0594","","","0.1363","0.1813","","","","","","0.91","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2100008","7.2156","0.0003","11.6522","0.0004","20.3956","0.0008","90","","99.841","0.001","90","","1689.58","0.11","293","2","293","2","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","(4-(3,5-dimethyl-1H-pyrazol-1-yl)-2-phenyl-pyrimidyne)dichlorocopper(II) green form","","- C16 H16 Cl2 Cu N4 -","- C16 H16 Cl2 Cu N4 -","- C64 H64 Cl8 Cu4 N16 -","4","1","AV5023","Peresypkina, Eugenia V.; Bushuev, Mark B.; Virovets, Alexander V.; Krivopalov, Victor P.; Lavrenova, Ludmila G.; Larionov, Stanislav V.","Three differently coloured concomitant polymorphs: synthesis, structure and packing analysis of (4-(3',5'-dimethyl-1<i>H</i>-pyrazol-1'-yl)-6-methyl-2-phenylpyrimidine)dichlorocopper(II)","Acta Crystallographica Section B","2005","61","2","164","173","10.1107/S010876810403294X","","","0.71073","MoKα","","0.0467","0.0327","","","0.1006","0.1071","","","","","","0.936","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2100009","11.6899","0.0006","14.9843","0.0008","19.2115","0.0009","90","","90","","90","","3365.2","0.3","293","2","293","2","","","","","","","","5","P b c a","-P 2ac 2ab","61","","(4-(3,5-dimethyl-1H-pyrazol-1-yl)-2-phenyl-pyrimidyne)dichlorocopper(II) emerald green form","","- C16 H16 Cl2 Cu N4 -","- C16 H16 Cl2 Cu N4 -","- C128 H128 Cl16 Cu8 N32 -","8","1","AV5023","Peresypkina, Eugenia V.; Bushuev, Mark B.; Virovets, Alexander V.; Krivopalov, Victor P.; Lavrenova, Ludmila G.; Larionov, Stanislav V.","Three differently coloured concomitant polymorphs: synthesis, structure and packing analysis of (4-(3',5'-dimethyl-1<i>H</i>-pyrazol-1'-yl)-6-methyl-2-phenylpyrimidine)dichlorocopper(II)","Acta Crystallographica Section B","2005","61","2","164","173","10.1107/S010876810403294X","","","0.71073","MoKα","","0.0614","0.0323","","","0.0834","0.0984","","","","","","0.862","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2100010","9.7652","0.0006","18.7631","0.001","9.8115","0.0004","90","","108.544","0.001","90","","1704.38","0.16","293","2","293","2","","","","","","","","5","P 1 21/n 1","-P 2yn","14","","(4-(3,5-dimethyl-1H-pyrazol-1-yl)-2-phenyl-pyrimidyne)dichlorocopper(II) orange form","","- C16 H16 Cl2 Cu N4 -","- C16 H16 Cl2 Cu N4 -","- C64 H64 Cl8 Cu4 N16 -","4","1","AV5023","Peresypkina, Eugenia V.; Bushuev, Mark B.; Virovets, Alexander V.; Krivopalov, Victor P.; Lavrenova, Ludmila G.; Larionov, Stanislav V.","Three differently coloured concomitant polymorphs: synthesis, structure and packing analysis of (4-(3',5'-dimethyl-1<i>H</i>-pyrazol-1'-yl)-6-methyl-2-phenylpyrimidine)dichlorocopper(II)","Acta Crystallographica Section B","2005","61","2","164","173","10.1107/S010876810403294X","","","0.71073","MoKα","","0.0363","0.029","","","0.0838","0.0877","","","","","","1.097","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2100011","7.73","0.0005","12.0887","0.0008","11.1762","0.0008","90","","91.683","0.001","90","","1043.92","0.12","120","2","120","2","","","","","","","","4","P 1 21/n 1","-P 2yn","14","","","","- C14 H10 Cr N2 -","- C14 H10 Cr N2 -","- C56 H40 Cr4 N8 -","4","1","AV5032","Khrustalev, Victor N.; Vasil'kov, Alexander Yu.; Antipin, Mikhail Yu.","Substituent effects in bis(arene)chromium compounds containing a CN group in the aromatic ring","Acta Crystallographica Section B","2005","61","3","304","311","10.1107/S0108768105008797","","","0.71073","MoKα","","0.0466","0.0373","","","0.0819","0.0855","","","","","","1.023","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2100012","12.9628","0.0019","12.0803","0.0018","13.61","0.002","90","","90","","90","","2131.3","0.5","120","2","120","2","","","","","","","","4","P b c a","-P 2ac 2ab","61","","","","- C14 H13 Cr N -","- C14 H13 Cr N -","- C112 H104 Cr8 N8 -","8","1","AV5032","Khrustalev, Victor N.; Vasil'kov, Alexander Yu.; Antipin, Mikhail Yu.","Substituent effects in bis(arene)chromium compounds containing a CN group in the aromatic ring","Acta Crystallographica Section B","2005","61","3","304","311","10.1107/S0108768105008797","","","0.71073","MoKα","","0.0922","0.0589","","","0.1324","0.1431","","","","","","1.054","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2100013","9.7145","0.0013","7.8227","0.0011","15.74","0.002","90","","98.276","0.004","90","","1183.7","0.3","120","2","120","2","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","","","- C14 H10 Cr F3 N -","- C14 H10 Cr F3 N -","- C56 H40 Cr4 F12 N4 -","4","1","AV5032","Khrustalev, Victor N.; Vasil'kov, Alexander Yu.; Antipin, Mikhail Yu.","Substituent effects in bis(arene)chromium compounds containing a CN group in the aromatic ring","Acta Crystallographica Section B","2005","61","3","304","311","10.1107/S0108768105008797","","","0.71073","MoKα","","0.0464","0.0415","","","0.103","0.1064","","","","","","1.005","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2100014","3.984","0.001","7.863","0.002","9.357","0.002","90","","90","","90","","293.12","0.12","293","2","293","2","","","","","","","","3","P b c n","-P 2n 2ab","60","dichloromethane","","","- C H2 Cl2 -","- C H2 Cl2 -","- C4 H8 Cl8 -","4","0.5","","Marcin Podsiad{λ}o; Kamil F. Dziubek; Andrzej Katrusiak","In-situ high-pressure crystallization and compression of halogen contacts in dichloromethane","Acta Crystallographica, Section B","2005","61","","595","600","10.1107/S0108768105017374","","","","","","","","","","","","","","","","","","","","","has coordinates","277834","2022-09-14","16:39:43",""
"2100015","3.924","0.001","7.793","0.002","9.335","0.002","90","","90","","90","","285.46","0.12","293","2","293","2","","","","","","","","3","P b c n","-P 2n 2ab","60","dichloromethane","","","- C H2 Cl2 -","- C H2 Cl2 -","- C4 H8 Cl8 -","4","0.5","","Marcin Podsiad{λ}o; Kamil F. Dziubek; Andrzej Katrusiak","In-situ high-pressure crystallization and compression of halogen contacts in dichloromethane","Acta Crystallographica, Section B","2005","61","","595","600","10.1107/S0108768105017374","","","","","","","","","","","","","","","","","","","","","has coordinates","277834","2022-09-14","16:39:43",""
"2100016","9.883","","11.579","","15.089","","75.71","","73.51","","74.46","","1567.67","","","","","","","","","","","","","3","P -1","-P 1","2","","","","- C18 H26 O -","- C18 H21.5 O -","- C72 H86 O4 -","4","2","BK0148","Richard E. Marsh","Space group <i>P</i>1: an update","Acta Crystallographica Section B","2005","61","3","359","359","10.1107/S0108768105009651","","","","","","","","","","","","","","","","","","","","","has coordinates","278247","2022-09-28","15:09:32",""
"2100017","14.89","","7.968","","4.844","","81.51","","84.22","","82.93","","562.091","","","","","","","","","","","","","6","P -1","-P 1","2","","","","- C16 H18 Cl2 N6 O8 Pd -","- C16 H14 Cl2 N6 O8 Pd -","- C16 H14 Cl2 N6 O8 Pd -","1","0.5","BK0148","Richard E. Marsh","Space group <i>P</i>1: an update","Acta Crystallographica Section B","2005","61","3","359","359","10.1107/S0108768105009651","","","","","","","","","","","","","","","","","","","","","has coordinates","278247","2022-09-28","15:09:32",""
"2100018","40.254","","12.53","","11.134","","90","","98.48","","90","","5554.4","","","","","","","","","","","","","5","C 1 2 1","","","","","","- C48 H70 I N11 O13 -","- C48 H70 I N11 O13 -","- C192 H280 I4 N44 O52 -","4","1","BK0148","Richard E. Marsh","Space group <i>P</i>1: an update","Acta Crystallographica Section B","2005","61","3","359","359","10.1107/S0108768105009651","","","","","","","","","","","","","","","","","","","","","has coordinates","194525","2020-10-21","18:00:00",""
"2100019","6.1757","","9.5349","","11.118","","74.89","","81.36","","85.96","","624.537","","","","","","","","","","","","","4","P -1","-P 1","2","","","","- C20 H44 O4 Sn2 -","- C20 H44 O4 Sn2 -","- C20 H44 O4 Sn2 -","1","0.5","BK0148","Richard E. Marsh","Space group <i>P</i>1: an update","Acta Crystallographica Section B","2005","61","3","359","359","10.1107/S0108768105009651","","","","","","","","","","","","","","","","","","","","","has coordinates","208360","2020-10-21","18:00:00",""
"2100020","10.369","","11.459","","13.787","","91.08","","89.92","","106.98","","1566.44","","","","","","","","","","","","","8","P -1","-P 1","2","","","","- C30 H23 Cl3 N2 O P Re S -","- C30 Cl3 N2 O P Re S -","- C60 Cl6 N4 O2 P2 Re2 S2 -","2","1","BK0148","Richard E. Marsh","Space group <i>P</i>1: an update","Acta Crystallographica Section B","2005","61","3","359","359","10.1107/S0108768105009651","","","","","","","","","","","","","","","","","","","","","has coordinates","278247","2022-09-28","15:09:32",""
"2100021","23.2475","","7.9835","","23.097","","90","","132.93","","90","","3138.68","","","","","","","","","","","","","4","C 1 2 1","","","","","","- C32 H42 O6 Ti2 -","- C32 H42 O6 Ti2 -","- C128 H168 O24 Ti8 -","4","1","BK0148","Richard E. Marsh","Space group <i>P</i>1: an update","Acta Crystallographica Section B","2005","61","3","359","359","10.1107/S0108768105009651","","","","","","","","","","","","","","","","","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2100022","8.278","","8.8263","","9.1436","","68.31","","70.64","","76","","580.208","","","","","","","","","","","","","5","P -1","-P 1","2","","","","- C22 H40 N6 Ni O2 -","- C22 H40 N6 Ni O2 -","- C22 H40 N6 Ni O2 -","1","0.5","BK0148","Richard E. Marsh","Space group <i>P</i>1: an update","Acta Crystallographica Section B","2005","61","3","359","359","10.1107/S0108768105009651","","","","","","","","","","","","","","","","","","","","","has coordinates","208360","2020-10-21","18:00:00",""
"2100023","10.345","","10.72","","13.619","","80.4","","71.41","","85.14","","1410.67","","","","","","","","","","","","","7","P -1","-P 1","2","","","","- C28 H70 Cu3 F12 N8 O20 S4 -","- C28 Cu3 F12 N8 O20 S4 -","- C28 Cu3 F12 N8 O20 S4 -","1","0.5","BK0148","Richard E. Marsh","Space group <i>P</i>1: an update","Acta Crystallographica Section B","2005","61","3","359","359","10.1107/S0108768105009651","","","","","","","","","","","","","","","","","","","","","has coordinates","278247","2022-09-28","15:09:32",""
"2100024","10.1701","","12.2024","","12.395","","75.76","","69.47","","73.75","","1364.14","","","","","","","","","","","","","5","P -1","-P 1","2","","","","- C22.5 H28 N5 O1.5 S3 -","- C21 H22 N5 O S3 -","- C42 H44 N10 O2 S6 -","2","1","BK0148","Richard E. Marsh","Space group <i>P</i>1: an update","Acta Crystallographica Section B","2005","61","3","359","359","10.1107/S0108768105009651","","","","","","","","","","","","","","","","","","","","","has coordinates","278247","2022-09-28","15:09:32",""
"2100025","7.9009","","9.3964","","15.9253","","77.99","","77.34","","82.23","","1123.32","","","","","","","","","","","","","6","P -1","-P 1","2","","","","- C44 H50 Cl2 N6 O8 Pd -","- C44 H44 Cl2 N6 O8 Pd -","- C44 H44 Cl2 N6 O8 Pd -","1","0.5","BK0148","Richard E. Marsh","Space group <i>P</i>1: an update","Acta Crystallographica Section B","2005","61","3","359","359","10.1107/S0108768105009651","","","","","","","","","","","","","","","","","","","","","has coordinates","278247","2022-09-28","15:09:32",""
"2100026","9.209","","10.184","","10.503","","69.55","","67.75","","77.23","","849.734","","","","","","","","","","","","","5","P -1","-P 1","2","","","","- C32 H64 B2 Ga2 O2 -","- C32 H64 B2 Ga2 O2 -","- C32 H64 B2 Ga2 O2 -","1","0.5","BK0148","Richard E. Marsh","Space group <i>P</i>1: an update","Acta Crystallographica Section B","2005","61","3","359","359","10.1107/S0108768105009651","","","","","","","","","","","","","","","","","","","","","has coordinates","208360","2020-10-21","18:00:00",""
"2100027","13.581","","13.11","","13.483","","118.45","","116.09","","80.22","","1893.23","","","","","","","","","","","","","6","P -1","-P 1","2","","","","- C90 H98 B2 N2 Ni P4 -","- C90 B2 N2 Ni P4 -","- C90 B2 N2 Ni P4 -","1","0.5","BK0148","Richard E. Marsh","Space group <i>P</i>1: an update","Acta Crystallographica Section B","2005","61","3","359","359","10.1107/S0108768105009651","","","","","","","","","","","","","","","","","","","","","has coordinates","278247","2022-09-28","15:09:32",""
"2100028","7.705","","10.871","","11.54","","100.4","","91.38","","98.01","","940.243","","","","","","","","","","","","","4","P -1","-P 1","2","","","","- C40 H46 N2 O14 -","- C40 H46 N2 O14 -","- C40 H46 N2 O14 -","1","0.5","BK0148","Richard E. Marsh","Space group <i>P</i>1: an update","Acta Crystallographica Section B","2005","61","3","359","359","10.1107/S0108768105009651","","","","","","","","","","","","","","","","","","","","","has coordinates","208360","2020-10-21","18:00:00",""
"2100029","7.877","","8.781","","10.444","","110.69","","95.24","","103.48","","645.094","","","","","","","","","","","","","5","P -1","-P 1","2","","","","- C10 H36 Cl2 Nd2 O20 -","- C10 H12 Cl2 Nd2 O20 -","- C10 H12 Cl2 Nd2 O20 -","1","0.5","BK0148","Richard E. Marsh","Space group <i>P</i>1: an update","Acta Crystallographica Section B","2005","61","3","359","359","10.1107/S0108768105009651","","","","","","","","","","","","","","","","","","","","","has coordinates","278247","2022-09-28","15:09:32",""
"2100030","9.6021","","10.066","","18.8579","","75.47","","79.54","","67.68","","1624.62","","","","","","","","","","","","","4","P -1","-P 1","2","","","","- C35 H56 Si Sm -","- C35 Si Sm -","- C70 Si2 Sm2 -","2","1","BK0148","Richard E. Marsh","Space group <i>P</i>1: an update","Acta Crystallographica Section B","2005","61","3","359","359","10.1107/S0108768105009651","","","","","","","","","","","","","","","","","","","","","has coordinates","278247","2022-09-28","15:09:32",""
"2100031","11.915","","12.05","","13.544","","105.67","","99.14","","93.4","","1837.83","","","","","","","","","","","","","3","P -1","-P 1","2","","","","- C42 H54 N4 -","- C42 H54 N4 -","- C84 H108 N8 -","2","1","BK0148","Richard E. Marsh","Space group <i>P</i>1: an update","Acta Crystallographica Section B","2005","61","3","359","359","10.1107/S0108768105009651","","","","","","","","","","","","","","","","","","","","","has coordinates","278247","2022-09-28","15:09:32",""
"2100032","3.854","","14.985","","14.476","","90","","93.03","","90","","834.852","","","","","","","","","","","","","4","C 1 c 1","C -2yc","9","","","","- C7 H6 N2 O5 -","- C7 H6 N2 O5 -","- C28 H24 N8 O20 -","4","1","BK0148","Richard E. Marsh","Space group <i>P</i>1: an update","Acta Crystallographica Section B","2005","61","3","359","359","10.1107/S0108768105009651","","","","","","","","","","","","","","","","","","","","","has coordinates","208381","2020-10-21","18:00:00",""
"2100033","8.909","","9.158","","11.841","","73.41","","76.51","","80.38","","895.079","","","","","","","","","","","","","5","P -1","-P 1","2","","","","- C34 H52 Cl2 N2 O6 -","- C34 Cl2 N2 O6 -","- C34 Cl2 N2 O6 -","1","0.5","BK0148","Richard E. Marsh","Space group <i>P</i>1: an update","Acta Crystallographica Section B","2005","61","3","359","359","10.1107/S0108768105009651","","","","","","","","","","","","","","","","","","","","","has coordinates","278247","2022-09-28","15:09:32",""
"2100034","10.982","","16.604","","22.314","","106.29","","95.71","","91.74","","3878.88","","","","","","","","","","","","","7","P -1","-P 1","2","","","","- C32 H54 Ca2 O39 S24 Te W6 -","- C32 H24 Ca2 O39 S24 Te W6 -","- C64 H48 Ca4 O78 S48 Te2 W12 -","2","1","BK0148","Richard E. Marsh","Space group <i>P</i>1: an update","Acta Crystallographica Section B","2005","61","3","359","359","10.1107/S0108768105009651","","","","","","","","","","","","","","","","","","","","","has coordinates","278247","2022-09-28","15:09:32",""
"2100035","10.3654","","12.1845","","7.5077","","92.5","","97.77","","93.56","","936.385","","","","","","","","","","","","","4","P -1","-P 1","2","","","","- C44 H44 N2 O6 -","- C44 H44 N2 O6 -","- C44 H44 N2 O6 -","1","0.5","BK0148","Richard E. Marsh","Space group <i>P</i>1: an update","Acta Crystallographica Section B","2005","61","3","359","359","10.1107/S0108768105009651","","","","","","","","","","","","","","","","","","","","","has coordinates","208360","2020-10-21","18:00:00",""
"2100036","11.278","","11.879","","7.9492","","95.74","","97.15","","102.08","","1024.53","","","","","","","","","","","","","4","P -1","-P 1","2","","","","- C50 H44 N2 O6 -","- C50 H44 N2 O6 -","- C50 H44 N2 O6 -","1","0.5","BK0148","Richard E. Marsh","Space group <i>P</i>1: an update","Acta Crystallographica Section B","2005","61","3","359","359","10.1107/S0108768105009651","","","","","","","","","","","","","","","","","","","","","has coordinates","208360","2020-10-21","18:00:00",""
"2100037","5.7068","","9.3857","","11.7427","","66.77","","89.3","","78.68","","565.246","","","","","","","","","","","","","5","P -1","-P 1","2","","","","- C12 H14 Cl8 N2 Sb2 -","- C12 H14 Cl8 N2 Sb2 -","- C12 H14 Cl8 N2 Sb2 -","1","0.5","BK0148","Richard E. Marsh","Space group <i>P</i>1: an update","Acta Crystallographica Section B","2005","61","3","359","359","10.1107/S0108768105009651","","","","","","","","","","","","","","","","","","","","","has coordinates","208360","2020-10-21","18:00:00",""
"2100038","8.9298","","9.9353","","10.1319","","85.91","","65.12","","81.74","","806.959","","","","","","","","","","","","","6","P -1","-P 1","2","","","","- C18 H44 Fe N15 Ni2 O5 -","- C18 H40 Fe N15 Ni2 O2 -","- C18 H40 Fe N15 Ni2 O2 -","1","0.5","BK0148","Richard E. Marsh","Space group <i>P</i>1: an update","Acta Crystallographica Section B","2005","61","3","359","359","10.1107/S0108768105009651","","","","","","","","","","","","","","","","","","","","","has coordinates","278247","2022-09-28","15:09:32",""
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"2100111","9.3281","","9.5426","","11.448","","105.56","","92.96","","106.29","","933.365","","","","","","","","","","","","","6","P -1","-P 1","2","","","","- C8 H25 Cl5 Co N5 Zn -","- C8 H25 Cl5 Co N5 Zn -","- C16 H50 Cl10 Co2 N10 Zn2 -","2","1","BK0148","Richard E. Marsh","Space group <i>P</i>1: an update","Acta Crystallographica Section B","2005","61","3","359","359","10.1107/S0108768105009651","","","","","","","","","","","","","","","","","","","","","has coordinates","208360","2020-10-21","18:00:00",""
"2100112","8.3014","","9.2489","","10.442","","106.71","","94.22","","100.02","","749.635","","","","","","","","","","","","","6","P -1","-P 1","2","","","","- C6 H34 B12 N2 O28 Zn -","- C6 H34 B12 N2 O28 Zn -","- C6 H34 B12 N2 O28 Zn -","1","0.5","BK0148","Richard E. Marsh","Space group <i>P</i>1: an update","Acta Crystallographica Section B","2005","61","3","359","359","10.1107/S0108768105009651","","","","","","","","","","","","","","","","","","","","","has coordinates","208360","2020-10-21","18:00:00",""
"2100113","9.3604","","11.044","","13.823","","89.19","","74.5","","75.04","","1328.02","","","","","","","","","","","","","6","P -1","-P 1","2","","","","- C24 H34 N3 O2 Re S3 -","- C24 N3 O2 Re S3 -","- C48 N6 O4 Re2 S6 -","2","1","BK0148","Richard E. Marsh","Space group <i>P</i>1: an update","Acta Crystallographica Section B","2005","61","3","359","359","10.1107/S0108768105009651","","","","","","","","","","","","","","","","","","","","","has coordinates","278247","2022-09-28","15:09:32",""
"2100114","7.7709","","10.572","","12.178","","88.49","","77.97","","69.84","","917.423","","","","","","","","","","","","","5","P -1","-P 1","2","","","","- C42 H26 Co3 N4 O14 -","- C42 H22 Co3 N4 O14 -","- C42 H22 Co3 N4 O14 -","1","0.5","BK0148","Richard E. Marsh","Space group <i>P</i>1: an update","Acta Crystallographica Section B","2005","61","3","359","359","10.1107/S0108768105009651","","","","","","","","","","","","","","","","","","","","","has coordinates","278247","2022-09-28","15:09:32",""
"2100115","10.3108","","12.1191","","12.307","","62.14","","66.18","","89.93","","1209.9","","","","","","","","","","","","","5","P -1","-P 1","2","","","","- C24 H29 N O5 S -","- C24 H22 N O5 S -","- C48 H44 N2 O10 S2 -","2","1","BK0148","Richard E. Marsh","Space group <i>P</i>1: an update","Acta Crystallographica Section B","2005","61","3","359","359","10.1107/S0108768105009651","","","","","","","","","","","","","","","","","","","","","has coordinates","278247","2022-09-28","15:09:32",""
"2100116","14.935","","6.618","","25.302","","90","","100.4","","90","","2459.76","","","","","","","","","","","","","4","P 1 21/c 1","","","","","","- C29 H30 O3 S -","- C29 O3 S -","- C116 O12 S4 -","4","1","BK0148","Richard E. Marsh","Space group <i>P</i>1: an update","Acta Crystallographica Section B","2005","61","3","359","359","10.1107/S0108768105009651","","","","","","","","","","","","","","","","","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2100117","9.1818","","9.7958","","12.8848","","90.24","","90.02","","90.38","","1158.86","","","","","","","","","","","","","5","P -1","-P 1","2","","","","- C48 H44 N8 Ni2 O8 -","- C48 H44 N8 Ni2 O8 -","- C48 H44 N8 Ni2 O8 -","1","0.5","BK0148","Richard E. Marsh","Space group <i>P</i>1: an update","Acta Crystallographica Section B","2005","61","3","359","359","10.1107/S0108768105009651","","","","","","","","","","","","","","","","","","","","","has coordinates","208360","2020-10-21","18:00:00",""
"2100118","7.865","","9.282","","11.6","","67.21","","70.85","","79.36","","735.906","","","","","","","","","","","","","5","P -1","-P 1","2","","","","- C11 H16 Cl2 Hg N4 -","- C11 H16 Cl2 Hg N4 -","- C22 H32 Cl4 Hg2 N8 -","2","1","BK0148","Richard E. Marsh","Space group <i>P</i>1: an update","Acta Crystallographica Section B","2005","61","3","359","359","10.1107/S0108768105009651","","","","","","","","","","","","","","","","","","","","","has coordinates","208360","2020-10-21","18:00:00",""
"2100119","9.599","","11.206","","12.48","","73.22","","77.84","","76.88","","1236.47","","","","","","","","","","","","","6","P -1","-P 1","2","","","","- C42 H42 Cl2 Cu2 N12 O15 -","- C42 H38 Cl2 Cu2 N12 O14 -","- C42 H38 Cl2 Cu2 N12 O14 -","1","0.5","BK0148","Richard E. Marsh","Space group <i>P</i>1: an update","Acta Crystallographica Section B","2005","61","3","359","359","10.1107/S0108768105009651","","","","","","","","","","","","","","","","","","","","","has coordinates","278247","2022-09-28","15:09:32",""
"2100120","9.6285","","11.1703","","12.3806","","73.81","","78.15","","76.59","","1229.71","","","","","","","","","","","","","7","P -1","-P 1","2","","","","- C42 H42 B2 Cu2 F8 N12 O7 -","- C42 H36 Cu2 N12 O4 -","- C42 H36 Cu2 N12 O4 -","1","0.5","BK0148","Richard E. Marsh","Space group <i>P</i>1: an update","Acta Crystallographica Section B","2005","61","3","359","359","10.1107/S0108768105009651","","","","","","","","","","","","","","","","","","","","","has coordinates","278247","2022-09-28","15:09:32",""
"2100121","29.207","","4.524","","7.339","","90","","90","","90","","969.72","","","","","","","","","","","","","4","P n a 21","","","","","","- C2 H8 O Si -","- C2 H8 O Si -","- C16 H64 O8 Si8 -","8","2","BK0148","Richard E. Marsh","Space group <i>P</i>1: an update","Acta Crystallographica Section B","2005","61","3","359","359","10.1107/S0108768105009651","","","","","","","","","","","","","","","","","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2100122","8.979","","10.651","","10.736","","100.77","","99.56","","114.06","","886.797","","","","","","","","","","","","","5","P -1","-P 1","2","","","","- C36 H37 Co F12 O2 -","- C36 H19 Co F12 O2 -","- C36 H19 Co F12 O2 -","1","0.5","BK0148","Richard E. Marsh","Space group <i>P</i>1: an update","Acta Crystallographica Section B","2005","61","3","359","359","10.1107/S0108768105009651","","","","","","","","","","","","","","","","","","","","","has coordinates","278247","2022-09-28","15:09:32",""
"2100123","11.376","","12.09","","14.155","","91.53","","104.32","","105.6","","1807.76","","","","","","","","","","","","","5","P -1","-P 1","2","","","","- C41.5 H41 N4 Ni O4.5 -","- C42 H38 N4 Ni O5 -","- C84 H76 N8 Ni2 O10 -","2","1","BK0148","Richard E. Marsh","Space group <i>P</i>1: an update","Acta Crystallographica Section B","2005","61","3","359","359","10.1107/S0108768105009651","","","","","","","","","","","","","","","","","","","","","has coordinates","278247","2022-09-28","15:09:32",""
"2100124","7.544","","11.099","","12.258","","65.92","","72.26","","76.24","","884.857","","","","","","","","","","","","","6","P -1","-P 1","2","","","","- C34 H34 Cl2 Cu2 N8 S2 -","- C34 H18 Cl2 Cu2 N8 S2 -","- C34 H18 Cl2 Cu2 N8 S2 -","1","0.5","BK0148","Richard E. Marsh","Space group <i>P</i>1: an update","Acta Crystallographica Section B","2005","61","3","359","359","10.1107/S0108768105009651","","","","","","","","","","","","","","","","","","","","","has coordinates","278247","2022-09-28","15:09:32",""
"2100125","9.9613","","10.5477","","11.0869","","65.2","","71.95","","74.36","","992.174","","","","","","","","","","","","","6","P -1","-P 1","2","","","","- C40 H36 Co N10 O4 S2 -","- C40 H36 Co N10 O2 S2 -","- C40 H36 Co N10 O2 S2 -","1","0.5","BK0148","Richard E. Marsh","Space group <i>P</i>1: an update","Acta Crystallographica Section B","2005","61","3","359","359","10.1107/S0108768105009651","","","","","","","","","","","","","","","","","","","","","has coordinates","278247","2022-09-28","15:09:32",""
"2100126","8.8643","","11.1566","","12.3585","","99.89","","104.14","","90.07","","1166.36","","","","","","","","","","","","","6","P -1","-P 1","2","","","","- C20 H25 Cl Fe N5 O7 -","- C20 H25 Cl Fe N5 O7 -","- C40 H50 Cl2 Fe2 N10 O14 -","2","1","BK0148","Richard E. Marsh","Space group <i>P</i>1: an update","Acta Crystallographica Section B","2005","61","3","359","359","10.1107/S0108768105009651","","","","","","","","","","","","","","","","","","","","","has coordinates","208360","2020-10-21","18:00:00",""
"2100127","10.307","","12.671","","17.474","","72.9","","82.82","","68.48","","2028.79","","","","","","","","","","","","","3","P -1","-P 1","2","","","","- C48 H38 N12 -","- C48 H32 N12 -","- C96 H64 N24 -","2","1","BK0148","Richard E. Marsh","Space group <i>P</i>1: an update","Acta Crystallographica Section B","2005","61","3","359","359","10.1107/S0108768105009651","","","","","","","","","","","","","","","","","","","","","has coordinates","278247","2022-09-28","15:09:32",""
"2100128","7.2685","","9.0937","","9.7803","","74.54","","84.6","","72.68","","594.735","","","","","","","","","","","","","6","P -1","-P 1","2","","","","- C11 H10 Cl Cu N3 O2 -","- C11 H10 Cl Cu N3 O2 -","- C22 H20 Cl2 Cu2 N6 O4 -","2","1","BK0148","Richard E. Marsh","Space group <i>P</i>1: an update","Acta Crystallographica Section B","2005","61","3","359","359","10.1107/S0108768105009651","","","","","","","","","","","","","","","","","","","","","has coordinates","208360","2020-10-21","18:00:00",""
"2100129","8.7035","0.0002","12.496","0.0003","13.7034","0.0003","63.416","0.001","89.997","0.001","78.22","0.0009","1297.62","0.05","295","","295","","","","","","","","","4","P -1","-P 1","2","","","","- C27 H30 N8 O4 -","- C27 H30 N8 O4 -","- C54 H60 N16 O8 -","2","1","","","","Acta Crystallographica, Section B","2005","61","","569","576","","","","","","","","","","","","","","","","","","","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2100130","33.9318","0.0005","5.025","0.0001","30.4072","0.0006","90","","122.689","0.0008","90","","4363.47","0.14","150","","150","","","","","","","","","4","C 1 2/c 1","-C 2yc","15","","","","- C23 H27 N7 O3 -","- C23 H27 N7 O3 -","- C184 H216 N56 O24 -","8","1","","","","Acta Crystallographica, Section B","2005","61","","569","576","","","","","","","","","","","","","","","","","","","","","","has coordinates,has disorder","176768","2020-10-21","18:00:00",""
"2100131","10.533","0.0002","11.1912","0.0002","14.2829","0.0004","85.532","0.001","81.842","0.0011","63.019","0.0013","1485.02","0.06","295","","295","","","","","","","","","5","P -1","-P 1","2","","","","- C25 H36 Cl N9 O6 -","- C25 H36 Cl N9 O6 -","- C50 H72 Cl2 N18 O12 -","2","1","","","","Acta Crystallographica, Section B","2005","61","","569","576","","","","","","","","","","","","","","","","","","","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2100132","10.4021","0.0003","15.3698","0.0006","16.6432","0.0007","90","","99.085","0.0016","90","","2627.5","0.17","295","","295","","","","","","","","","4","P 1 21/a 1","-P 2yab","14","","","","- C24 H33 N7 O5 -","- C24 H33 N7 O5 -","- C96 H132 N28 O20 -","4","1","","","","Acta Crystallographica, Section B","2005","61","","569","576","","","","","","","","","","","","","","","","","","","","","","has coordinates,has disorder","176768","2020-10-21","18:00:00",""
"2100133","6.3425","0.0002","13.9448","0.0003","7.5021","0.0003","90","","107.66","0.0014","90","","632.25","0.04","150","1","150","1","","","","","","","","4","P 1 21 1","P 2yb","4","","(S)-1-Phenylethylammonium (R,R)-tartrate(1-)","","- C12 H17 N O6 -","- C12 H17 N O6 -","- C24 H34 N2 O12 -","2","1","BM5020","Turkington, David E.; MacLean, Elizabeth J.; Lough, Alan J.; Ferguson, George; Glidewell, Christopher","Supramolecular structures of 1-phenylethylammonium tartrates","Acta Crystallographica Section B","2005","61","1","103","114","10.1107/S0108768104029684","","","0.71073","MoKα","","0.0364","0.0316","","","0.074","0.0772","","","","","","1.086","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2100134","7.3025","0.0002","22.8901","0.0011","8.1193","0.0003","90","","96.599","0.002","90","","1348.19","0.09","150","1","150","1","","","","","","","","4","P 1 21 1","P 2yb","4","","(S)-1-Phenylethylammonium rac-tartrate(1-)","","- C12 H17 N O6 -","- C12 H17 N O6 -","- C48 H68 N4 O24 -","4","2","BM5020","Turkington, David E.; MacLean, Elizabeth J.; Lough, Alan J.; Ferguson, George; Glidewell, Christopher","Supramolecular structures of 1-phenylethylammonium tartrates","Acta Crystallographica Section B","2005","61","1","103","114","10.1107/S0108768104029684","","","0.71073","MoKα","","0.0568","0.0473","","","0.121","0.1295","","","","","","1.058","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2100135","7.2952","0.0002","22.8935","0.0011","8.11","0.0003","90","","96.603","0.002","90","","1345.49","0.09","150","1","150","1","","","","","","","","4","P 1 21 1","P 2yb","4","","(R)-1-Phenylethylammonium (R,R)-tartrate(1-)","","- C12 H17 N O6 -","- C12 H17 N O6 -","- C48 H68 N4 O24 -","4","2","BM5020","Turkington, David E.; MacLean, Elizabeth J.; Lough, Alan J.; Ferguson, George; Glidewell, Christopher","Supramolecular structures of 1-phenylethylammonium tartrates","Acta Crystallographica Section B","2005","61","1","103","114","10.1107/S0108768104029684","","","0.71073","MoKα","","0.0621","0.0395","","","0.0813","0.0913","","","","","","1.038","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2100136","5.562","0.0002","16.063","0.0003","11.826","0.0004","90","","103.281","0.0012","90","","1028.31","0.05","150","1","150","1","","","","","","","","4","P 1 21 1","P 2yb","4","","bis-(S)-1-Phenylethylammonium (R,R)-tartrate(2-)","","- C20 H28 N2 O6 -","- C20 H28 N2 O6 -","- C40 H56 N4 O12 -","2","1","BM5020","Turkington, David E.; MacLean, Elizabeth J.; Lough, Alan J.; Ferguson, George; Glidewell, Christopher","Supramolecular structures of 1-phenylethylammonium tartrates","Acta Crystallographica Section B","2005","61","1","103","114","10.1107/S0108768104029684","","","0.71073","MoKα","","0.0418","0.035","","","0.0884","0.0937","","","","","","1.048","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2100137","8.3381","0.0014","22.738","0.004","10.819","0.0018","90","","90.12","0.003","90","","2051.2","0.6","150","1","150","1","","","","","","","","4","P 1 21 1","P 2yb","4","","bis-rac-1-Phenylethylammonium (R,R)-tartrate(2-)","","- C20 H28 N2 O6 -","- C20 H28 N2 O6 -","- C80 H112 N8 O24 -","4","2","BM5020","Turkington, David E.; MacLean, Elizabeth J.; Lough, Alan J.; Ferguson, George; Glidewell, Christopher","Supramolecular structures of 1-phenylethylammonium tartrates","Acta Crystallographica Section B","2005","61","1","103","114","10.1107/S0108768104029684","","","0.69","synchrotron","","0.0558","0.0535","","","0.1499","0.1514","","","","","","1.163","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2100138","9.0822","0.0003","15.7819","0.0005","15.904","0.0005","108.746","0.0015","96.858","0.002","90.06","0.0018","2141.33","0.12","150","1","150","1","","","","","","","","4","P 1","P 1","1","","bis-(R)-1.Phenylethylammonium rac-tartrate(2-)","","- C41 H60 N4 O13 -","- C41 H60 N4 O13 -","- C82 H120 N8 O26 -","2","2","BM5020","Turkington, David E.; MacLean, Elizabeth J.; Lough, Alan J.; Ferguson, George; Glidewell, Christopher","Supramolecular structures of 1-phenylethylammonium tartrates","Acta Crystallographica Section B","2005","61","1","103","114","10.1107/S0108768104029684","","","0.71073","MoKα","","0.0879","0.0507","","","0.1137","0.132","","","","","","1.044","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2100139","20.247","0.002","18.212","0.002","27.665","0.003","90","","102.94","0.01","90","","9942.1","1.9","90","0.2","90","2","","","","","","","","3","P 1 21/c 1","-P 2ybc","14","","N''-cyano-N,N-diisopropylguanidine","","- C8 H16 N4 -","- C8 H16 N4 -","- C320 H640 N160 -","40","10","BM5021","Hao, Xiang; Chen, Jing; Cammers, Arthur; Parkin, Sean; Brock, Carolyn Pratt","A helical structure with <i>Z</i>' = 10","Acta Crystallographica Section B","2005","61","2","218","226","10.1107/S0108768105004076","","","0.71073","MoKα","","0.101","0.0499","","","0.1112","0.1314","","","","","","0.996","","","","has coordinates,has disorder","176768","2020-10-21","18:00:00",""
"2100140","4.1092","0.0001","6.7843","0.0001","48.6775","0.001","90","","90","","90","","1357.03","0.05","298","2","298","2","","","","","","","","5","P 21 21 21","P 2ac 2ab","19","","N-(4-Iodophenyl)-4-nitrophthalimide","","- C14 H7 I N2 O4 -","- C14 H7 I N2 O4 -","- C56 H28 I4 N8 O16 -","4","1","BM5022","Glidewell, Christopher; Low, John N.; Skakle, Janet M.S.; Wardell, Solange M. S. V.; Wardell, James L.","Isomeric <i>N</i>-(iodophenyl)nitrophthalimides: interplay of C—H···O hydrogen bonds, iodo···nitro and iodo···carbonyl interactions, and aromatic π···π stacking interactions","Acta Crystallographica Section B","2005","61","2","227","237","10.1107/S0108768105004234","","","0.71073","MoKα","","0.0402","0.032","","","0.0984","0.1187","","","","","","1.213","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2100141","7.9592","0.0009","6.5708","0.0007","25.648","0.003","90","","97.96","0.003","90","","1328.4","0.3","291","2","120","2","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","N-(3-Iodophenyl)-4-nitrophthalimide","","- C14 H7 I N2 O4 -","- C14 H7 I N2 O4 -","- C56 H28 I4 N8 O16 -","4","1","BM5022","Glidewell, Christopher; Low, John N.; Skakle, Janet M.S.; Wardell, Solange M. S. V.; Wardell, James L.","Isomeric <i>N</i>-(iodophenyl)nitrophthalimides: interplay of C—H···O hydrogen bonds, iodo···nitro and iodo···carbonyl interactions, and aromatic π···π stacking interactions","Acta Crystallographica Section B","2005","61","2","227","237","10.1107/S0108768105004234","","","0.71073","MoKα","","0.2007","0.0488","","","0.073","0.0974","","","","","","0.766","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2100142","13.4591","0.0006","7.6018","0.0003","14.7086","0.0007","90","","110.592","0.001","90","","1408.74","0.11","291","2","291","2","","","","","","","","5","P 1 21/n 1","-P 2yn","14","","N-(2-Iodophenyl)-4-nitrophthalimide","","- C14 H7 I N2 O4 -","- C14 H7 I N2 O4 -","- C56 H28 I4 N8 O16 -","4","1","BM5022","Glidewell, Christopher; Low, John N.; Skakle, Janet M.S.; Wardell, Solange M. S. V.; Wardell, James L.","Isomeric <i>N</i>-(iodophenyl)nitrophthalimides: interplay of C—H···O hydrogen bonds, iodo···nitro and iodo···carbonyl interactions, and aromatic π···π stacking interactions","Acta Crystallographica Section B","2005","61","2","227","237","10.1107/S0108768105004234","","","0.71073","MoKα","","0.0721","0.043","","","0.1183","0.1344","","","","","","1.033","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2100143","7.5238","0.0001","22.6556","0.0005","7.9201","0.0001","90","","107.382","0.0016","90","","1288.38","0.04","120","2","120","2","","","","","","","","5","P 1 21/n 1","-P 2yn","14","","N-(4-Iodophenyl)-3-nitrophthalimide","","- C14 H7 I N2 O4 -","- C14 H7 I N2 O4 -","- C56 H28 I4 N8 O16 -","4","1","BM5022","Glidewell, Christopher; Low, John N.; Skakle, Janet M.S.; Wardell, Solange M. S. V.; Wardell, James L.","Isomeric <i>N</i>-(iodophenyl)nitrophthalimides: interplay of C—H···O hydrogen bonds, iodo···nitro and iodo···carbonyl interactions, and aromatic π···π stacking interactions","Acta Crystallographica Section B","2005","61","2","227","237","10.1107/S0108768105004234","","","0.71073","MoKα","","0.0248","0.0221","","","0.0508","0.0518","","","","","","1.088","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2100144","6.807","0.0001","13.0955","0.0002","14.8369","0.0003","90","","90","","90","","1322.58","0.04","120","2","120","2","","","","","","","","5","P 21 21 21","P 2ac 2ab","19","","N-(3-Iodophenyl)-3-nitrophthalimide","","- C14 H7 I N2 O4 -","- C14 H7 I N2 O4 -","- C56 H28 I4 N8 O16 -","4","1","BM5022","Glidewell, Christopher; Low, John N.; Skakle, Janet M.S.; Wardell, Solange M. S. V.; Wardell, James L.","Isomeric <i>N</i>-(iodophenyl)nitrophthalimides: interplay of C—H···O hydrogen bonds, iodo···nitro and iodo···carbonyl interactions, and aromatic π···π stacking interactions","Acta Crystallographica Section B","2005","61","2","227","237","10.1107/S0108768105004234","","","0.71073","MoKα","","0.0265","0.0247","","","0.0535","0.0543","","","","","","1.064","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2100145","20.099","0.0004","19.844","0.0003","13.424","0.0002","90","","90","","90","","5354.09","0.16","293","","293","","","","","","","","","4","P 21 21 21","P 2ac 2ab","19","","","","- C11.33 H12.95 O48 Si24 -","- C11.333 H12.952 O48 Si24 -","- C45.332 H51.808 O192 Si96 -","4","1","BS5009","Nishi, Koji; Hidaka, Akira; Yokomori, Yoshinobu","Structure of toluene6.4-ZSM-5 and the toluene disproportionation reaction on ZSM-5","Acta Crystallographica Section B","2005","61","2","160","163","10.1107/S0108768105003186","","","1.54178","CuKα","","0.0665","0.0582","","","0.1635","0.1718","","","","","","1.047","","","","has coordinates,has disorder,has Fobs","176768","2020-10-21","18:00:00",""
"2100146","5.651","0.0012","5.0642","0.001","9.3185","0.0019","90","","107.518","0.004","90","","254.31","0.09","150","","150","","","","","","","","","4","P 1 21 1","P 2yb","4","","","","- C6 H5 F O -","- C6 H5 F O -","- C12 H10 F2 O2 -","2","1","BS5012","Oswald, Iain D. H.; Allan, David R.; Motherwell, W. D. Samuel; Parsons, Simon","Structures of the monofluoro- and monochlorophenols at low temperature and high pressure","Acta Crystallographica Section B","2005","61","1","69","79","10.1107/S0108768104030617","","","0.71073","MoKα","","0.0427","0.0373","","0.0921","0.09","0.0921","","","","","","1.0473","","","","has coordinates,has Fobs","201972","2020-10-21","18:00:00",""
"2100147","5.6747","0.0009","5.076","0.0004","9.4753","0.0013","90","","107.832","0.011","90","","259.82","0.06","293","","293","","","","","","","","","4","P 1 21 1","P 2yb","4","","","","- C6 H5 F O -","- C6 H5 F O -","- C12 H10 F2 O2 -","2","1","BS5012","Oswald, Iain D. H.; Allan, David R.; Motherwell, W. D. Samuel; Parsons, Simon","Structures of the monofluoro- and monochlorophenols at low temperature and high pressure","Acta Crystallographica Section B","2005","61","1","69","79","10.1107/S0108768104030617","","","0.71073","MoKα","","0.0666","0.0638","","0.1604","0.159","0.1604","","","","","","1.1471","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2100148","3.9846","0.0005","13.9272","0.0019","20.699","0.003","90","","90","","90","","1148.7","0.3","150","","150","","","","","","","","","4","P 21 21 21","P 2ac 2ab","19","","","","- C6 H5 Cl O -","- C6 H5 Cl O -","- C48 H40 Cl8 O8 -","8","2","BS5012","Oswald, Iain D. H.; Allan, David R.; Motherwell, W. D. Samuel; Parsons, Simon","Structures of the monofluoro- and monochlorophenols at low temperature and high pressure","Acta Crystallographica Section B","2005","61","1","69","79","10.1107/S0108768104030617","","","0.71073","MoKα","","0.0949","0.0685","","0.1425","0.1314","0.1425","","","","","","0.9424","","","","has coordinates,has Fobs","201972","2020-10-21","18:00:00",""
"2100149","4.0949","0.0004","13.875","0.003","20.716","0.003","90","","90","","90","","1177","0.3","293","","293","","","","","","","","","4","P 21 21 21","P 2ac 2ab","19","","","","- C6 H5 Cl O -","- C6 H5 Cl O -","- C48 H40 Cl8 O8 -","8","2","BS5012","Oswald, Iain D. H.; Allan, David R.; Motherwell, W. D. Samuel; Parsons, Simon","Structures of the monofluoro- and monochlorophenols at low temperature and high pressure","Acta Crystallographica Section B","2005","61","1","69","79","10.1107/S0108768104030617","","","0.71073","MoKα","","0.1462","0.0978","","0.2444","0.2171","0.2444","","","","","","0.9863","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2100150","8.7086","0.0011","15.4523","0.0019","8.7414","0.0011","90","","93.954","0.002","90","","1173.5","0.3","150","","150","","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","","","- C6 H5 Cl O -","- C6 H5 Cl O -","- C48 H40 Cl8 O8 -","8","2","BS5012","Oswald, Iain D. H.; Allan, David R.; Motherwell, W. D. Samuel; Parsons, Simon","Structures of the monofluoro- and monochlorophenols at low temperature and high pressure","Acta Crystallographica Section B","2005","61","1","69","79","10.1107/S0108768104030617","","","0.71073","MoKα","","0.0454","0.0387","","0.1006","0.0966","0.1006","","","","","","0.7348","","","","has coordinates,has Fobs","201972","2020-10-21","18:00:00",""
"2100151","3.9724","0.0005","12.7328","0.0017","23.155","0.003","90","","94.126","0.002","90","","1168.1","0.3","150","","150","","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","","","- C6 H5 Cl O -","- C6 H5 Cl O -","- C48 H40 Cl8 O8 -","8","2","BS5012","Oswald, Iain D. H.; Allan, David R.; Motherwell, W. D. Samuel; Parsons, Simon","Structures of the monofluoro- and monochlorophenols at low temperature and high pressure","Acta Crystallographica Section B","2005","61","1","69","79","10.1107/S0108768104030617","","","0.71073","MoKα","","0.059","0.0434","","0.1102","0.101","0.1102","","","","","","0.7469","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2100152","4.1096","0.0004","12.7665","0.001","23.181","0.003","90","","94.201","0.014","90","","1212.9","0.2","293","","293","","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","","","- C6 H5 Cl O -","- C6 H5 Cl O -","- C48 H40 Cl8 O8 -","8","2","BS5012","Oswald, Iain D. H.; Allan, David R.; Motherwell, W. D. Samuel; Parsons, Simon","Structures of the monofluoro- and monochlorophenols at low temperature and high pressure","Acta Crystallographica Section B","2005","61","1","69","79","10.1107/S0108768104030617","","","0.71073","MoKα","","0.101","0.0549","","0.1604","0.1375","0.1604","","","","","","1.0321","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2100153","17.1336","0.001","8.2766","0.0005","11.4975","0.0007","90","","100.234","0.002","90","","1604.5","0.17","150","","150","","","","","","","","","4","C 1 2/c 1","-C 2yc","15","","","","- C6 H5 F O -","- C6 H5 F O -","- C72 H60 F12 O12 -","12","1.5","BS5012","Oswald, Iain D. H.; Allan, David R.; Motherwell, W. D. Samuel; Parsons, Simon","Structures of the monofluoro- and monochlorophenols at low temperature and high pressure","Acta Crystallographica Section B","2005","61","1","69","79","10.1107/S0108768104030617","","","0.71073","MoKα","","0.0876","0.0562","","0.1107","0.1032","0.1107","","","","","","1.0751","","","","has coordinates,has Fobs","176435","2020-10-21","18:00:00",""
"2100154","5.7168","0.0007","9.9997","0.0019","17.868","0.002","90","","90","","90","","1021.4","0.3","403","","403","","","","","","","","","4","P 21 21 21","P 2ac 2ab","19","","","","- C6 H5 F O -","- C6 H5 F O -","- C48 H40 F8 O8 -","8","2","BS5012","Oswald, Iain D. H.; Allan, David R.; Motherwell, W. D. Samuel; Parsons, Simon","Structures of the monofluoro- and monochlorophenols at low temperature and high pressure","Acta Crystallographica Section B","2005","61","1","69","79","10.1107/S0108768104030617","","","0.71073","MoKα","","0.121","0.0834","","0.2506","0.2201","0.2506","","","","","","0.9365","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2100155","8.999","0.001","8.999","0.001","11.566","0.002","90","","90","","90","","936.6","0.2","200","","200","","","","","","","","","3","P 4/n c c :1","P 4ab 2n -1ab","130","","","","- H18 O10 Sr -","- H18 O10 Sr -","- H72 O40 Sr4 -","4","0.25","BS5014","Ricci, John S.; Stevens, Raymond C.; McMullan, Richard K.; Klooster, Wim T.","Structure of strontium hydroxide octahydrate, Sr(OH)~2~·8H~2~O, at 20, 100 and 200K from neutron diffraction","Acta Crystallographica Section B","2005","61","4","381","386","10.1107/S0108768105013480","","neutron","1.1594","neutron","","0.038","0.038","","0.051","0.051","","","","1.069","1.069","1.069","","","","","has coordinates","282086","2023-03-28","13:50:54",""
"2100156","8.99","0.001","8.99","0.001","11.534","0.002","90","","90","","90","","932.2","0.2","100","","100","","","","","","","","","3","P 4/n c c :1","P 4ab 2n -1ab","130","","","","- H18 O10 Sr -","- H18 O10 Sr -","- H72 O40 Sr4 -","4","0.25","BS5014","Ricci, John S.; Stevens, Raymond C.; McMullan, Richard K.; Klooster, Wim T.","Structure of strontium hydroxide octahydrate, Sr(OH)~2~·8H~2~O, at 20, 100 and 200K from neutron diffraction","Acta Crystallographica Section B","2005","61","4","381","386","10.1107/S0108768105013480","","neutron","1.1594","neutron","","0.037","0.037","","0.05","0.05","","","","1.128","1.128","1.128","","","","","has coordinates","282086","2023-03-28","13:50:54",""
"2100157","8.984","0.001","8.984","0.001","11.517","0.002","90","","90","","90","","929.6","0.2","20","","20","","","","","","","","","3","P 4/n c c :1","P 4ab 2n -1ab","130","","","","- H18 O10 Sr -","- H18 O10 Sr -","- H72 O40 Sr4 -","4","0.25","BS5014","Ricci, John S.; Stevens, Raymond C.; McMullan, Richard K.; Klooster, Wim T.","Structure of strontium hydroxide octahydrate, Sr(OH)~2~·8H~2~O, at 20, 100 and 200K from neutron diffraction","Acta Crystallographica Section B","2005","61","4","381","386","10.1107/S0108768105013480","","neutron","1.1594","neutron","","0.031","0.031","","0.044","0.044","","","","1.079","1.079","1.079","","","","","has coordinates","282086","2023-03-28","13:50:54",""
"2100158","15.387","0.0005","10.512","0.0005","11.927","0.0005","90","","121.85","0.01","90","","1638.7","0.2","100","2","100","2","","","","","","","","4","C 1 2/c 1","-C 2yc","15","","Ethylenebis(1-indenyl)zirconium dichloride","","- C20 H16 Cl2 Zr -","- C20 H16 Cl2 Zr -","- C80 H64 Cl8 Zr4 -","4","0.5","BS5015","Stash, Adam I.; Tanaka, Kiyoaki; Shiozawa, Kazunari; Makino, Hitoshi; Tsirelson, Vladimir G.","Atomic interactions in ethylenebis(1-indenyl)zirconium dichloride as derived by experimental electron density analysis","Acta Crystallographica Section B","2005","61","4","418","428","10.1107/S0108768105014114","","","0.71073","MoKα","","0.0339","0.0298","","","0.0698","0.0721","","","","","","1.016","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2100159","7.3056","0.0011","31.1632","0.0018","9.1659","0.0015","90","","90","","90","","2086.8","0.5","293","2","293","2","","","","","","","","4","P b n 21","","","","","","- B32 K16 Nb16 O96 -","- B8 K4 Nb4 O24 -","- B32 K16 Nb16 O96 -","4","1","CK5006","Schmid, Siegbert; Wagner, Trixie","Structure of KNbOB~2~O~5~ ‒ a commensurately modulated structure","Acta Crystallographica Section B","2005","61","4","361","366","10.1107/S0108768105016393","","","0.71069","MoKα","","0.0275","0.0237","","","0.0628","0.0651","","","","","","0.971","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2100160","30.5936","0.001","18.8967","0.0003","12.8288","0.0005","90.18","0.002","111.561","0.002","90.083","0.002","6897.5","0.4","122","1","122","1","","","","","","","","6","C -1","-P 1 (1/2*x+1/2*y,1/2*x-1/2*y,-z)","2","","trans-dicyanato-(1,4,8,11-tetraazacyclotetradecane)mangan(III)perchlorate","","- C12 H24 Cl Mn N6 O6 -","- C12 H24 Cl Mn N6 O6 -","- C192 H384 Cl16 Mn16 N96 O96 -","16","","CK5009","A. David Rae; Susanne Mossin; Henning O. Sørensen","Structure refinement of a twinned pseudo-symmetric crystal of [Mn(C~10~H~24~N~4~)(NCO)~2~]^+^·ClO_4^-","Acta Crystallographica Section B","2005","61","4","407","417","10.1107/S0108768105015211","","","0.71073","MoKα","","0.086","0.041","","","0.054","0.061","","","","","","1.31","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2100161","13.825","0.004","5.0531","0.0016","18.804","0.006","90","","102.9","0.006","90","","1280.5","0.7","298","2","298","2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","DL-arginine complex","","","- C18 H42 N8 O10 -","- C18 H42 N8 O10 -","- C36 H84 N16 O20 -","2","0.5","DE5013","Vijayan, M","X-ray studies on crystalline complexes involving amino acids and peptides. XLII. Adipic acid complexes of <small>L</small>- and <small>DL</small>-arginine and supramolecular association in arginine‒dicarboxylic acid complexes","Acta Crystallographica Section B","2005","61","1","89","95","10.1107/S0108768104030010","","","0.71073","MoKα","","0.0665","0.0543","","","0.1211","0.1278","","","","","","1.05","","","","has coordinates","219800","2020-10-21","18:00:00",""
"2100162","12.494","0.004","5.951","0.0017","16.719","0.005","90","","105.977","0.005","90","","1195.1","0.6","298","2","298","2","","","","","","","","4","P 1 21 1","P 2yb","4","L-arginine complex","","","- C18 H38 N8 O8 -","- C18 H38 N8 O8 -","- C36 H76 N16 O16 -","2","1","DE5013","Vijayan, M","X-ray studies on crystalline complexes involving amino acids and peptides. XLII. Adipic acid complexes of <small>L</small>- and <small>DL</small>-arginine and supramolecular association in arginine‒dicarboxylic acid complexes","Acta Crystallographica Section B","2005","61","1","89","95","10.1107/S0108768104030010","","","0.71073","MoKα","","0.0428","0.0387","","","0.1084","0.1131","","","","","","0.855","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2100163","9.3538","0.0007","12.1757","0.0011","7.2286","0.0006","90","","104.593","0.004","90","","796.7","0.12","190","","190","","","","","","","","","4","C 1 2/c 1","-C 2yc","15","","","","- C3 H4 N2 O2 -","- C3 H4 N2 O2 -","- C24 H32 N16 O16 -","8","1","DE5014","Day, G. M.; Motherwell, W. D. S.; Ammon, H. L.; Boerrigter, S. X. M.; Della Valle, R. G.; Venuti, E.; Dzyabchenko, A.; Dunitz, J. D.; Schweizer, B.; van Eijck, B. P.; Erk, P.; Facelli, J. C.; Bazterra, V. E.; Ferraro, M. B.; Hofmann, D. W. M.; Leusen, F. J. J.; Liang, C.; Pantelides, C. C.; Karamertzanis, P. G.; Price, S. L.; Lewis, T. C.; Nowell, H.; Torrisi, A.; Scheraga, H. A.; Arnautova, Y. A.; Schmidt, M. U.; Verwer, P.","A third blind test of crystal structure prediction","Acta Crystallographica Section B","2005","61","5","511","527","10.1107/S0108768105016563","","","0.71073","MoKα","","0.0611","0.0611","","0.1313","0.1313","0.1313","","","","","","1.1316","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2100164","4.202","0.001","20.956","0.004","9.276","0.002","90","","100.63","0.03","90","","802.8","0.3","293","2","293","2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","","","- C22 H8 I2 O2 -","- C22 H8 I2 O2 -","- C44 H16 I4 O4 -","2","0.5","DE5014","Day, G. M.; Motherwell, W. D. S.; Ammon, H. L.; Boerrigter, S. X. M.; Della Valle, R. G.; Venuti, E.; Dzyabchenko, A.; Dunitz, J. D.; Schweizer, B.; van Eijck, B. P.; Erk, P.; Facelli, J. C.; Bazterra, V. E.; Ferraro, M. B.; Hofmann, D. W. M.; Leusen, F. J. J.; Liang, C.; Pantelides, C. C.; Karamertzanis, P. G.; Price, S. L.; Lewis, T. C.; Nowell, H.; Torrisi, A.; Scheraga, H. A.; Arnautova, Y. A.; Schmidt, M. U.; Verwer, P.","A third blind test of crystal structure prediction","Acta Crystallographica Section B","2005","61","5","511","527","10.1107/S0108768105016563","","","0.71072","MoKα","","0.0544","0.0355","","","0.0773","0.0832","","","","","","1.058","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2100165","12.5693","0.0004","4.8531","0.0001","17.2663","0.0005","90","","99.1624","0.0015","90","","1039.81","0.05","150","","150","","","","","","","","","4","P 1 21/n 1","-P 2yn","14","","","","- C9 H9 N3 O5 -","- C9 H9 N3 O5 -","- C36 H36 N12 O20 -","4","1","DE5014","Day, G. M.; Motherwell, W. D. S.; Ammon, H. L.; Boerrigter, S. X. M.; Della Valle, R. G.; Venuti, E.; Dzyabchenko, A.; Dunitz, J. D.; Schweizer, B.; van Eijck, B. P.; Erk, P.; Facelli, J. C.; Bazterra, V. E.; Ferraro, M. B.; Hofmann, D. W. M.; Leusen, F. J. J.; Liang, C.; Pantelides, C. C.; Karamertzanis, P. G.; Price, S. L.; Lewis, T. C.; Nowell, H.; Torrisi, A.; Scheraga, H. A.; Arnautova, Y. A.; Schmidt, M. U.; Verwer, P.","A third blind test of crystal structure prediction","Acta Crystallographica Section B","2005","61","5","511","527","10.1107/S0108768105016563","","","0.71073","MoKα","","0.0424","0.0317","","0.0837","0.078","0.078","","","","","","1.0388","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2100166","9.507","0.003","9.122","0.003","9.79","0.003","90","","117.469","0.004","90","","753.3","0.4","170","","170","","","","","","","","","3","P 1 21/c 1","-P 2ybc","14","","azetidine","","- C3 H7 N -","- C3 H7 N -","- C24 H56 N8 -","8","2","DE5014","Day, G. M.; Motherwell, W. D. S.; Ammon, H. L.; Boerrigter, S. X. M.; Della Valle, R. G.; Venuti, E.; Dzyabchenko, A.; Dunitz, J. D.; Schweizer, B.; van Eijck, B. P.; Erk, P.; Facelli, J. C.; Bazterra, V. E.; Ferraro, M. B.; Hofmann, D. W. M.; Leusen, F. J. J.; Liang, C.; Pantelides, C. C.; Karamertzanis, P. G.; Price, S. L.; Lewis, T. C.; Nowell, H.; Torrisi, A.; Scheraga, H. A.; Arnautova, Y. A.; Schmidt, M. U.; Verwer, P.","A third blind test of crystal structure prediction","Acta Crystallographica Section B","2005","61","5","511","527","10.1107/S0108768105016563","","","0.71073","MoKα","","0.0851","0.0501","","0.1661","0.1257","0.1661","","","","","","1.0092","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2100183","7.65217","0.00017","19.8637","0.0005","4.98773","0.00013","92.0279","0.001","106.261","0.0007","97.1529","0.0008","720.18","0.03","293","","293","","","","","","","","","3","P 1","P 1","1","stable alpha-lactose","4-O-beta-D-galactopyranosyl-D-glucopyranose","","- C12 H22 O11 -","- C12 H22 O11 -","- C24 H44 O22 -","2","2","LC5010","Platteau, Cyril; Lefebvre, Jacques; Affouard, Frederic; Willart, Jean-François; Derollez, Patrick; Mallet, Franck","Structure determination of the stable anhydrous phase of α-lactose from X-ray powder diffraction","Acta Crystallographica Section B","2005","61","2","185","191","10.1107/S0108768105000455","","","1.5406","CuKα","","","","","","","","","","","","","","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2100184","28.056","0.006","4.1048","0.0009","10.58","0.002","90","","110.572","0.004","90","","1140.7","0.4","299","2","299","2","","","","","","","","4","C 1 2/m 1","-C 2y","12","","","","- Bi2 Cu3.26 I2.62 S3.38 -","- Bi2 Cu3.271 I2.625 S3.38 -","- Bi8 Cu13.084 I10.5 S13.52 -","4","0.5","LC5011","Tonci Balic-Zunic; Konstantin Mariolacos; Emil Makovicky","Structure of a synthetic halogen sulfosalt, Cu~3~Bi~2~S~3~I~3~","Acta Crystallographica Section B","2005","61","3","239","245","10.1107/S0108768105008530","","","0.71073","MoKα","","0.0813","0.0485","","","0.1176","0.1291","","","","","","0.892","","","","has coordinates,has Fobs","201214","2020-10-21","18:00:00",""
"2100185","10.6907","0.0002","47.1248","0.0011","6.80017","0.00015","90","","94.1849","0.0008","90","","3416.77","0.13","293","","293","","","","","","","","","4","P 1 21/n 1","-P 2yn","14","phenobarbital","5-ethyl-5-phenylbarbituric acid","","- C144 H144 N24 O36 -","- C12 H12 N2 O3 -","- C144 H144 N24 O36 -","12","3","LC5012","Platteau, Cyril; Lefebvre, Jacques; Hemon, Stephanie; Baehtz, Carsten; Danede, Florence; Prevost, Dominique","Structure determination of forms I and II of phenobarbital from X-ray powder diffraction","Acta Crystallographica Section B","2005","61","1","80","88","10.1107/S0108768104031143","","","1.5406","CuKα","","","","","","","","","","","","","","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2100186","10.7313","0.0003","23.5112","0.0007","6.78309","0.00018","90.9687","0.0009","94.4757","0.0009","88.1533","0.0012","1705.13","0.08","293","","293","","","","","","","","","4","P -1","-P 1","2","phenobarbital","5-ethyl-5-phenylbarbituric acid","","- C144 H144 N24 O36 -","- C12 H12 N2 O3 -","- C72 H72 N12 O18 -","6","3","LC5012","Platteau, Cyril; Lefebvre, Jacques; Hemon, Stephanie; Baehtz, Carsten; Danede, Florence; Prevost, Dominique","Structure determination of forms I and II of phenobarbital from X-ray powder diffraction","Acta Crystallographica Section B","2005","61","1","80","88","10.1107/S0108768104031143","","","1.5406","CuKα","","","","","","","","","","","","","","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2100187","4.96183","0.000013","7.96914","0.00002","5.742852","0.000015","90","","90","","90","","227.081","0.001","","","","","","","","","","","","3","P m c n","-P 2n 2a","62","aragonite","","","- C Ca O3 -","- C Ca O3 -","- C4 Ca4 O12 -","4","0.5","LC5015","Caspi, El'ad N.; Pokroy, Boaz; Lee, Peter L.; Quintana, John P.; Zolotoyabko, Emil","On the structure of aragonite","Acta Crystallographica Section B","2005","61","2","129","132","10.1107/S0108768105005240","","","0.49581","","","","","","","","","","","","","","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2100188","4.91427","0.00012","4.91427","","5.4058","0.0002","90","","90","","120","","113.06","0.005","","","","","","","","","","","","2","P 32 2 1","P 32 2""","154","","","","- O2 Si -","- O2 Si -","- O6 Si3 -","3","0.5","LC5015","Caspi, El'ad N.; Pokroy, Boaz; Lee, Peter L.; Quintana, John P.; Zolotoyabko, Emil","On the structure of aragonite","Acta Crystallographica Section B","2005","61","2","129","132","10.1107/S0108768105005240","","","","","","","","","","","","","","","","","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2100189","4.987","0.0006","4.987","","17.058","0.002","90","","90","","120","","367.4","0.06","","","","","","","","","","","","3","R -3 c :H","-R 3 2""c","167","","","","- C Ca O3 -","- C Ca O3 -","- C6 Ca6 O18 -","6","0.166667","LC5015","Caspi, El'ad N.; Pokroy, Boaz; Lee, Peter L.; Quintana, John P.; Zolotoyabko, Emil","On the structure of aragonite","Acta Crystallographica Section B","2005","61","2","129","132","10.1107/S0108768105005240","","","","","","","","","","","","","","","","","","","","","has coordinates","202022","2020-10-21","18:00:00",""
"2100190","6.1803","0.0005","6.1898","0.0006","6.1993","0.0005","90.041","0.009","90.129","0.009","90.239","0.007","237.15","0.04","5","","5","","","","","","","","","2","P -1","-P 1","2","d-hexamethylbenzene","1,2,3,4,5,6-hexadeuteromethylbenzene","","- C12 D18 -","- C12 D18 -","- C12 D18 -","1","0.5","LC5016","Stride, J.A.","Determination of the low-temperature structure of hexamethylbenzene","Acta Crystallographica Section B","2005","61","2","200","206","10.1107/S0108768104034007","","","1.594","monchromaticbeam","","","","","","","","","","3.9","","","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2100191","6.1934","0.001","6.2008","0.0013","6.2102","0.0009","90.012","0.015","90.116","0.019","90.266","0.013","238.49","0.07","","","80","","","","","","","","","2","P -1","-P 1","2","d-hexamethylbenzene","1,2,3,4,5,6-hexadeuteromethylbenzene","","- C12 D18 -","- C12 D18 -","- C12 D18 -","1","0.5","LC5016","Stride, J.A.","Determination of the low-temperature structure of hexamethylbenzene","Acta Crystallographica Section B","2005","61","2","200","206","10.1107/S0108768104034007","","","1.594","monchromaticbeam","","","","","","","","","","4.44","","","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2100192","6.2055","0.0015","6.212","0.002","6.2214","0.0011","90","0.02","90.06","0.03","90.195","0.018","239.82","0.11","","","110","","","","","","","","","2","P -1","-P 1","2","d-hexamethylbenzene","1,2,3,4,5,6-hexadeuteromethylbenzene","","- C12 D18 -","- C12 D18 -","- C12 D18 -","1","0.5","LC5016","Stride, J.A.","Determination of the low-temperature structure of hexamethylbenzene","Acta Crystallographica Section B","2005","61","2","200","206","10.1107/S0108768104034007","","","1.594","monchromaticbeam","","","","","","","","","","4.4","","","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2100193","6.211","0.002","6.219","0.003","6.2257","0.0019","90","0.04","90.02","0.05","90.17","0.02","240.47","0.16","","","125","","","","","","","","","2","P -1","-P 1","2","d-hexamethylbenzene","1,2,3,4,5,6-hexadeuteromethylbenzene","","- C12 D18 -","- C12 D18 -","- C12 D18 -","1","0.5","LC5016","Stride, J.A.","Determination of the low-temperature structure of hexamethylbenzene","Acta Crystallographica Section B","2005","61","2","200","206","10.1107/S0108768104034007","","","1.594","monchromaticbeam","","","","","","","","","","4.61","","","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2100194","6.2157","0.0012","6.2221","0.0018","6.2284","0.0012","90","0.02","90.02","0.02","90.139","0.016","240.88","0.1","","","129","","","","","","","","","2","P -1","-P 1","2","d-hexamethylbenzene","1,2,3,4,5,6-hexadeuteromethylbenzene","","- C12 D18 -","- C12 D18 -","- C12 D18 -","1","0.5","LC5016","Stride, J.A.","Determination of the low-temperature structure of hexamethylbenzene","Acta Crystallographica Section B","2005","61","2","200","206","10.1107/S0108768104034007","","","1.594","monchromaticbeam","","","","","","","","","","2.79","","","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2100195","6.2183","0.0019","6.222","0.003","6.2281","0.0018","90.01","0.04","90.03","0.03","90.12","0.03","240.97","0.15","","","132","","","","","","","","","2","P -1","-P 1","2","d-hexamethylbenzene","1,2,3,4,5,6-hexadeuteromethylbenzene","","- C12 D18 -","- C12 D18 -","- C12 D18 -","1","0.5","LC5016","Stride, J.A.","Determination of the low-temperature structure of hexamethylbenzene","Acta Crystallographica Section B","2005","61","2","200","206","10.1107/S0108768104034007","","","1.594","monchromaticbeam","","","","","","","","","","4.38","","","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2100196","5.236","0.0008","6.1845","0.0008","7.952","0.001","103.816","0.012","98.46","0.012","100.057","0.011","241.36","0.06","","","140","","","","","","","","","2","P -1","-P 1","2","d-hexamethylbenzene","1,2,3,4,5,6-hexadeuteromethylbenzene","","- C12 D18 -","- C12 D18 -","- C12 D18 -","1","0.5","LC5016","Stride, J.A.","Determination of the low-temperature structure of hexamethylbenzene","Acta Crystallographica Section B","2005","61","2","200","206","10.1107/S0108768104034007","","","1.594","monchromaticbeam","","","","","","","","","","2.72","","","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2100197","10.1282","0.0004","10.2303","0.0005","8.31325","0.00035","90","","93.2908","0.0017","90","","859.95","0.07","180","","","","","","","","","","","3","P 1 21/a 1","-P 2yab","14","gamma butyrolactone","","","- C4 H6 O2 -","- C4 H6 O2 -","- C32 H48 O16 -","8","2","","Papoular, Robert J; Allouchi, Hassan; Chagnes, Alexandre; Dzyabchenko, Alexander V; Carre, Bernard; Lemordant, Daniel; Agafonov, Viatcheslav","X-Ray powder diffraction structure determination of γ-butyrolactone at 180 K. Phase problem solution from the lattice energy minimization with two independent molecules.","Acta Crystallographica, Section B","2005","61","","","","","","","","","","","","","","","","","","","","","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2100198","11.309","0.001","11.785","0.001","12.002","0.001","90","","90","","90","","1599.65","","100","","100","","","","","","","","","4","P 21 21 21","P 2ac 2ab","19","Strychnine","","","- C21 H22 N2 O2 -","- C21 H22 N2 O2 -","- C84 H88 N8 O8 -","4","1","","Messerschmidt, Marc; Scheins, Stephan; Luger, Peter","Charge density of (–)-strychnine from 100 to 15 K, a comparison of four data sets","Acta Crystallographica, Section B: Structural Science","2005","61","1","115","121","10.1107/s0108768104032781","","","","","","","","","","","","","","","","","","","","","has coordinates","277834","2022-09-14","16:39:43",""
"2100199","11.326","0.001","11.765","0.001","11.994","0.001","90","","90","","90","","1598.2","0.2","25","","25","","","","","","","","","4","P 21 21 21","P 2ac 2ab","19","Strychnine","Strychnine","","- C21 H22 N2 O2 -","- C21 H22 N2 O2 -","- C84 H88 N8 O8 -","4","1","LC5019","Messerschmidt, Marc; Scheins, Stephan; Luger, Peter","Charge density of (‒)-strychnine from 100 to 15 K, a comparison of four data sets","Acta Crystallographica, Section B: Structural Science","2005","61","1","115","121","10.1107/s0108768104032781","","","0.71073","MoKα","","0.021","0.017","","","","0.0182","","","","","","0.9299","","","","has coordinates","249495","2020-10-21","18:00:00",""
"2100200","11.309","0.001","11.785","0.001","12.002","0.001","90","","90","","90","","1599.65","","100","","100","","","","","","","","","4","P 21 21 21","P 2ac 2ab","19","Strychnine","","","- C21 H22 N2 O2 -","- C21 H22 N2 O2 -","- C84 H88 N8 O8 -","4","1","","Messerschmidt, Marc; Scheins, Stephan; Luger, Peter","Charge density of (–)-strychnine from 100 to 15 K, a comparison of four data sets","Acta Crystallographica, Section B: Structural Science","2005","61","1","115","121","10.1107/s0108768104032781","","","","","","","","","","","","","","","","","","","","","has coordinates","277834","2022-09-14","16:39:43",""
"2100201","11.326","0.001","11.765","0.001","11.994","0.001","90","","90","","90","","1598.2","0.2","25","","15","","","","","","","","","4","P 21 21 21","P 2ac 2ab","19","Strychnine","Strychnine","","- C21 H22 N2 O2 -","- C21 H22 N2 O2 -","- C84 H88 N8 O8 -","4","1","LC5019","Messerschmidt, Marc; Scheins, Stephan; Luger, Peter","Charge density of (‒)-strychnine from 100 to 15 K, a comparison of four data sets","Acta Crystallographica, Section B: Structural Science","2005","61","1","115","121","10.1107/s0108768104032781","","","0.53","MoKα","","0.0228","0.02","","","","0.0209","","","","","","1.213","","","","has coordinates","249495","2020-10-21","18:00:00",""
"2100202","14.9372","0.0005","14.9372","0.0005","6.898","0.0002","90","","90","","120","","1332.88","0.07","278","","","","","","","","","","","4","R 3 c :H","R 3 -2""c","161","caffeine","1,3,7-Trimethylpurine-2,6-dione","","- C8 H10 N4 O2 -","- C24 H30 N12 O6 -","- C144 H180 N72 O36 -","6","0.333333","LC5020","Derollez, Patrick; Correia, Natália T.; Danède, Florence; Capet, Frédéric; Affouard, Frédéric; Lefebvre, Jacques; Descamps, Marc","<i>Ab initio</i> structure determination of the high-temperature phase of anhydrous caffeine by X-ray powder diffraction","Acta Crystallographica Section B","2005","61","3","329","334","10.1107/S010876810500546X","","","1.54056","CuKα","","","","","","","","","","","","","","","","","has coordinates","203178","2020-10-21","18:00:00",""
"2100203","7.431","0.006","13.769","0.009","14.944","0.013","90","","90","","90","","1529","2","25","","","","","","","","","","","4","P 21 21 21","P 2ac 2ab","19","morphine hydrate","","","- C17 H21 N O4 -","- C17 H21 N O4 -","- C68 H84 N4 O16 -","4","1","LC5024","Scheins, Stephan; Messerschmidt, Marc; Luger, Peter","Submolecular partitioning of morphine hydrate based on its experimental charge density at 25K","Acta Crystallographica Section B","2005","61","4","443","448","10.1107/S010876810501637X","","","0.7107","MoKa","","0.0337","0.0225","","","","0.0201","","","","","","0.65","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2100204","7.6258","0.0004","19.6559","0.001","5.0613","0.0003","95.646","0.002","105.43","0.002","80.996","0.002","721.01","0.07","295","","293","","","","","","","","","3","P 1","P 1","1","mixed alpha/beta lactose","4-O-beta-D-galactopyranosyl-D-glucopyranose","","- C12 H22 O11 -","- C12 H22 O11 -","- C24 H44 O22 -","2","2","LC5025","Lefebvre, Jacques; Willart, J.-F.; Caron, V.; Lefort, R.; Affouard, F.; Danède, F.","Structure determination of the 1/1 α/β mixed lactose by X-ray powder diffraction","Acta Crystallographica Section B","2005","61","4","455","463","10.1107/S0108768105017064","","","1.5406","CuKα","","","","","","","","","","","","","","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2100205","9.5305","0.0003","9.5305","0.0003","7.5479","0.0002","90","","90","","120","","593.73","0.03","90","1","90","1","","","","","","","","4","P 31 2 1","P 31 2""","152","","","","- B4 Fe3 Gd O12 -","- B4 Fe3 Gd O12 -","- B12 Fe9 Gd3 O36 -","3","0.5","","Klimin, S. A.; Fausti, D.; Meetsma, A.; Bezmaternykh, L. N.; van Loosdrecht, P. H. M.; Palstra, T. T. M.","Evidence for differentiation in the iron-helicoidal chain in GdFe3(BO3)4","Acta Crystallographica, Section B: Structural Science","2005","61","5","481","485","10.1107/s0108768105017362","","","","","","","","","","","","","","","","","","","","","has coordinates","277834","2022-09-14","16:39:43",""
"2100206","9.5203","0.0006","9.5203","0.0006","7.5439","0.0005","90","","90","","120","","592.15","0.07","297","1","297","1","","","","","","","","4","R 3 2 :H","R 3 2""","155","","","","- B4 Fe3 Gd O12 -","- B4 Fe3 Gd O12 -","- B12 Fe9 Gd3 O36 -","3","0.166667","","Klimin, S. A.; Fausti, D.; Meetsma, A.; Bezmaternykh, L. N.; van Loosdrecht, P. H. M.; Palstra, T. T. M.","Evidence for differentiation in the iron-helicoidal chain in GdFe3(BO3)4","Acta Crystallographica, Section B: Structural Science","2005","61","5","481","485","10.1107/s0108768105017362","","","","","","","","","","","","","","","","","","","","","has coordinates","256862","2020-10-21","18:00:00",""
"2100207","18.998","0.009","24.82","0.01","16.662","0.007","90","","105.29","0.03","90","","7579","6","293","2","293","2","","","","","","","","4","C 1 2 1","C 2y","5","","(4-chlorophenoxy) acetic acid/beta-Cyclodextrin complex","","- C50 H77 Cl O55.25 -","- C50 H45 Cl O55.2 -","- C200 H180 Cl4 O220.8 -","4","1","NS5002","Tsorteki, Frantzeska; Bethanis, Kostas; Pinotsis, Nikos; Giastas, Petros; Mentzafos, Dimitris","Inclusion compounds of plant growth regulators in cyclodextrins. V. 4-Chlorophenoxyacetic acid encapsulated in β-cyclodextrin and heptakis(2,3,6-tri-<i>O</i>-methyl)-β-cyclodextrin","Acta Crystallographica Section B","2005","61","2","207","217","10.1107/S0108768105004106","","","1.5418","CuKα","","0.2023","0.1231","","","0.3139","0.3988","","","","","","1.457","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2100208","10.926","0.002","25.284","0.005","29.954","0.006","90","","92.86","0.03","90","","8265","3","293","2","293","2","","","","","","","","4","P 1 21 1","P 2yb","4","","","","- C141.5 H238 Cl2 O80 -","- C141.61 H147.36 Cl2 O79.86 -","- C283.22 H294.72 Cl4 O159.72 -","2","1","NS5002","Tsorteki, Frantzeska; Bethanis, Kostas; Pinotsis, Nikos; Giastas, Petros; Mentzafos, Dimitris","Inclusion compounds of plant growth regulators in cyclodextrins. V. 4-Chlorophenoxyacetic acid encapsulated in β-cyclodextrin and heptakis(2,3,6-tri-<i>O</i>-methyl)-β-cyclodextrin","Acta Crystallographica Section B","2005","61","2","207","217","10.1107/S0108768105004106","","","0.8015","synchrotron","","0.0799","0.0783","","","0.2278","0.2313","","","","","","1.148","","","","has coordinates,has disorder","176435","2020-10-21","18:00:00",""
"2100209","4.27125","0.00002","4.27125","0.00002","63.8957","0.0006","90","","90","","120","","1009.51","0.01","90","","90","","","","","","","","","2","R -3 m :H","-R 3 2""","166","","","","?","- Sb24 Te9 -","- Sb24 Te9 -","","","","Kifune, Kouichi; Kubota, Yoshiki; Matsunaga, Toshiyuki; Yamada, Noboru","Extremely long period stacking structure in the Sb-Te binary system","Acta Crystallographica, Section B: Structural Science","2005","61","5","492","497","10.1107/S0108768105017714","","","","","","","","","","","","","","","","","","","","","has coordinates","199467","2020-10-21","18:00:00",""
"2100210","4.28168","0.00002","4.28168","0.00002","108.7017","0.0008","90","","90","","120","","1725.82","0.02","90","","90","","","","","","","","","2","R -3 m :H","-R 3 2""","166","","","","?","- Sb48 Te9 -","- Sb48 Te9 -","","","","Kifune, Kouichi; Kubota, Yoshiki; Matsunaga, Toshiyuki; Yamada, Noboru","Extremely long period stacking structure in the Sb-Te binary system","Acta Crystallographica, Section B: Structural Science","2005","61","5","492","497","10.1107/S0108768105017714","","","","","","","","","","","","","","","","","","","","","has coordinates","199467","2020-10-21","18:00:00",""
"2100211","10.6914","0.0003","3.7963","0.0001","3.3457","0.0001","90","","92.625","0.002","90","","135.652","0.007","298","","","","","","","","","","","4","?P?","","","","","","- Ba0.0504 Bi0.2661 O1.8165 Ti0.6835 -","","","4","","SN5011","Michiue, Yuichi; Yamamoto, Akiji; Onoda, Mitsuko; Sato, Akira; Akashi, Takaya; Yamane, Hisanori","Incommensurate crystallographic shear structure of Ba~<i>x~</i>Bi~2{-~2<i>x</i>}Ti~4{-~<i>x</i>}O~11{-~4<i>x</i>} (<i>x</i> = 0.275)","Acta Crystallographica Section B","2005","61","2","145","153","10.1107/S0108768105001655","","","0.7476","NbKα","","","0.0418","","","0.0421","","","","","","","1.85","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2100212","8.9879","0.0001","9.4028","0.0001","26.4369","0.0004","90","","90","","90","","2234.22","0.05","295","","295","","","","","","","","","3","P 21 21 21","P 2ac 2ab","19","","","","- C24 H38 O5 -","- C24 H38 O5 -","- C96 H152 O20 -","4","1","SN5016","Bertolasi, Valerio; Ferretti, Valeria; Pretto, Loretta; Fantin, Giancarlo; Fogagnolo, Marco; Bortolini, Olga","Hydrogen-bonded aggregations of oxo-cholic acids","Acta Crystallographica Section B","2005","61","3","346","356","10.1107/S0108768105011304","","","0.7107","MoKα","","0.0569","0.039","","","0.0963","0.1096","","","","","","1.04","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2100213","6.3122","0.0001","10.8884","0.0002","32.0624","0.0007","90","","90","","90","","2203.64","0.07","295","","295","","","","","","","","","3","P 21 21 21","P 2ac 2ab","19","","","","- C24 H38 O5 -","- C24 H38 O5 -","- C96 H152 O20 -","4","1","SN5016","Bertolasi, Valerio; Ferretti, Valeria; Pretto, Loretta; Fantin, Giancarlo; Fogagnolo, Marco; Bortolini, Olga","Hydrogen-bonded aggregations of oxo-cholic acids","Acta Crystallographica Section B","2005","61","3","346","356","10.1107/S0108768105011304","","","0.7107","MoKα","","0.0596","0.0442","","","0.1108","0.1202","","","","","","1.043","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2100214","10.2677","0.0004","7.1108","0.0002","15.227","0.0006","90","","92.34","0.001","90","","1110.82","0.07","295","","295","","","","","","","","","3","P 1 21 1","P 2yb","4","","","","- C24 H36 O5 -","- C24 H36 O5 -","- C48 H72 O10 -","2","1","SN5016","Bertolasi, Valerio; Ferretti, Valeria; Pretto, Loretta; Fantin, Giancarlo; Fogagnolo, Marco; Bortolini, Olga","Hydrogen-bonded aggregations of oxo-cholic acids","Acta Crystallographica Section B","2005","61","3","346","356","10.1107/S0108768105011304","","","0.71073","MoKα","","0.0535","0.0405","","","0.0983","0.1065","","","","","","1.048","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2100215","8.4953","0.0001","12.706","0.0002","20.8011","0.0003","90","","90","","90","","2245.3","0.05","295","","295","","","","","","","","","3","P 21 21 21","P 2ac 2ab","19","","","","- C24 H36 O5 -","- C24 H36 O5 -","- C96 H144 O20 -","4","1","SN5016","Bertolasi, Valerio; Ferretti, Valeria; Pretto, Loretta; Fantin, Giancarlo; Fogagnolo, Marco; Bortolini, Olga","Hydrogen-bonded aggregations of oxo-cholic acids","Acta Crystallographica Section B","2005","61","3","346","356","10.1107/S0108768105011304","","","0.71073","MoKα","","0.0579","0.0495","","","0.1372","0.1462","","","","","","1.056","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2100216","26.6049","0.0004","7.7044","0.0001","22.9126","0.0003","90","","93.424","0.001","90","","4688.12","0.11","295","","295","","","","","","","","","3","C 1 2 1","C 2y","5","","","","- C24 H37 O5.5 -","- C24 H35.5 O5.5 -","- C192 H284 O44 -","8","2","SN5016","Bertolasi, Valerio; Ferretti, Valeria; Pretto, Loretta; Fantin, Giancarlo; Fogagnolo, Marco; Bortolini, Olga","Hydrogen-bonded aggregations of oxo-cholic acids","Acta Crystallographica Section B","2005","61","3","346","356","10.1107/S0108768105011304","","","0.7107","MoKα","","0.0739","0.0548","","","0.1497","0.1663","","","","","","1.014","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2100217","12.0863","0.0003","6.8301","0.0002","13.1153","0.0004","90","","101.138","0.001","90","","1062.28","0.05","295","","295","","","","","","","","","3","P 1 21 1","P 2yb","4","","","","- C24 H34 O5 -","- C24 H34 O5 -","- C48 H68 O10 -","2","1","SN5016","Bertolasi, Valerio; Ferretti, Valeria; Pretto, Loretta; Fantin, Giancarlo; Fogagnolo, Marco; Bortolini, Olga","Hydrogen-bonded aggregations of oxo-cholic acids","Acta Crystallographica Section B","2005","61","3","346","356","10.1107/S0108768105011304","","","0.7107","MoKα","","0.0553","0.0375","","","0.0905","0.1006","","","","","","1.049","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2100218","8.4867","0.0014","15.951","0.003","7.604","0.003","90","","90.48","0.02","90","","1029.3","0.5","260","1","293","","","","","","","","","6","?P?","","","","","","- C4 H9 Cd N7 Ni O0 -","- C4 H6 Cd2 N8 Ni -","- C16 H24 Cd8 N32 Ni4 -","4","","SN5017","Petříček, Václav; Dušek, Michal; Černák, Juraj","Modulated one-dimensional structure of [Cd(NH~3~)~3~Ni(CN)~4~]","Acta Crystallographica Section B","2005","61","3","280","286","10.1107/S0108768105012632","","","0.71069","MoKα","","0.0371","0.0371","","","0.0425","0.0425","","","","","","1.78","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2100219","7.031","0.0001","11.4089","0.0001","4.6788","0.0001","93.158","0.001","106.749","0.001","83.473","0.001","356.964","0.01","293","","293","","","","","","","","","5","P -1","-P 1","2","","1-(tetrazol-5-yl)-2-nitroguanidine potassium","","- C2 H3 K N8 O2 -","- C2 H3 K N8 O2 -","- C4 H6 K2 N16 O4 -","2","1","SN5019","Leonid A. Solovyov; Alexander M. Astachov; Maxim S. Molokeev; Alexander D. Vasiliev","Powder diffraction crystal structure analysis using derivative difference minimization: example of the potassium salt of 1-(tetrazol-5-yl)-2-nitroguanidine","Acta Crystallographica Section B","2005","61","4","435","442","10.1107/S0108768105015004","","","1.5418","CuKα","","","","","","","","","","","","","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2100220","10.4054","0.0016","6.1157","0.0012","19.7751","0.0018","90","","136.625","0.01","90","","864.2","0.3","293","","293","","","","","","","","","4","?P?","","","","Double potassium ytterbium molybdenum oxide","","- K5 Mo4 O16 Yb -","","","2","","SN5021","Alla Arakcheeva; Gervais Chapuis; Vaclav Petricek; Vladimir Morozov","The role of second coordination-sphere interactions in incommensurately modulated structures, using β-K~5~Yb(MoO~4~)~4~ as an example","Acta Crystallographica Section B","2005","61","4","400","406","10.1107/S010876810501726X","","","0.71069","MoKα","","0.1297","0.0765","","","0.0826","0.0852","","","","","","2.89","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2100221","5.1233","0.0008","10.314","0.0016","17.998","0.003","106.61","0.002","97.81","0.002","90.13","0.002","902.1","0.2","293","2","293","2","","","","","","","","4","P -1","-P 1","2","alpha-NTO","","","- C2 H2 N4 O3 -","- C2 H2 N4 O3 -","- C16 H16 N32 O24 -","8","4","","Bolotina, Nadezhda B.; Kirschbaum, Kristin; Pinkerton, A.Alan","","Acta Crystallographica, Section B","2005","61","","577","584","","","","","","","","","","","","","","","","","","","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2100222","15.3519","0.0004","10.4044","0.0003","11.8506","0.0004","90","","109.607","0.002","90","","1783.11","0.09","150","2","150","2","","","","","","","","3","C 1 2/c 1","-C 2yc","15","","5,7-dihydro-1,2,3,9,10,11-hexamethoxydibenzo[c,e]oxepine","","- C20 H24 O7 -","- C20 H24 O7 -","- C80 H96 O28 -","4","0.5","SX5028","Edwards, David J.; Pritchard, Robin G.; Wallace, Timothy W.","Fine-tuning of biaryl dihedral angles: structural characterization of five homologous three-atom bridged biphenyls by X-ray crystallography","Acta Crystallographica Section B","2005","61","3","335","345","10.1107/S0108768105006713","","","0.71073","MoKα","","0.0637","0.0437","","","0.1142","0.125","","","","","","1.085","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2100223","36.0403","0.0012","7.8165","0.0002","17.0066","0.0005","90","0.002","111.792","","90","0.002","4448.5","0.2","150","2","150","2","","","","","","","","5","C 1 2/c 1","-C 2yc","15","","6,7-dihydro-1,2,3,9,10,11-hexamethoxy-6-methyl-5H-dibenzo[c,e]azepinium chloride","","- C21 H29 Cl N O6.5 -","- C21 H29 Cl N O6.5 -","- C168 H232 Cl8 N8 O52 -","8","1","SX5028","Edwards, David J.; Pritchard, Robin G.; Wallace, Timothy W.","Fine-tuning of biaryl dihedral angles: structural characterization of five homologous three-atom bridged biphenyls by X-ray crystallography","Acta Crystallographica Section B","2005","61","3","335","345","10.1107/S0108768105006713","","","0.71073","MoKα","","0.0873","0.0473","","","0.0973","0.1123","","","","","","1.03","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2100224","8.6029","0.0002","12.2965","0.0003","17.6032","0.0004","90","","104.038","","90","","1806.55","0.07","150","2","150","2","","","","","","","","4","C 1 2/c 1","-C 2yc","15","","5,7-dihydro-1,2,3,9,10,11-hexamethoxydibenzo[c,e]thiepine","","- C20 H24 O6 S -","- C20 H24 O6 S -","- C80 H96 O24 S4 -","4","0.5","SX5028","Edwards, David J.; Pritchard, Robin G.; Wallace, Timothy W.","Fine-tuning of biaryl dihedral angles: structural characterization of five homologous three-atom bridged biphenyls by X-ray crystallography","Acta Crystallographica Section B","2005","61","3","335","345","10.1107/S0108768105006713","","","0.71073","MoKα","","0.0464","0.0365","","","0.0943","0.0992","","","","","","1.043","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2100225","8.8113","0.0003","12.2699","0.0003","17.564","0.0006","90","","103.988","0.002","90","","1842.6","0.1","150","2","150","2","","","","","","","","4","C 1 2/c 1","-C 2yc","15","","5,7-dihydro-1,2,3,9,10,11-hexamethoxydibenzo[c,e]thiepine 6-oxide","","- C20 H24 O7 S -","- C20 H24 O7 S -","- C80 H96 O28 S4 -","4","0.5","SX5028","Edwards, David J.; Pritchard, Robin G.; Wallace, Timothy W.","Fine-tuning of biaryl dihedral angles: structural characterization of five homologous three-atom bridged biphenyls by X-ray crystallography","Acta Crystallographica Section B","2005","61","3","335","345","10.1107/S0108768105006713","","","0.71073","MoKα","","0.0594","0.0482","","","0.1282","0.135","","","","","","1.12","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2100226","8.7886","0.0002","15.3454","0.0003","15.4972","0.0004","90","","106.277","","90","","2006.25","0.08","150","2","150","2","","","","","","","","4","P 1 21/n 1","-P 2yn","14","","5,7-dihydro-1,2,3,9,10,11-hexamethoxydibenzo[c,e]thiepine 6,6-dioxide","","- C20 H24 O8 S -","- C20 H24 O8 S -","- C80 H96 O32 S4 -","4","1","SX5028","Edwards, David J.; Pritchard, Robin G.; Wallace, Timothy W.","Fine-tuning of biaryl dihedral angles: structural characterization of five homologous three-atom bridged biphenyls by X-ray crystallography","Acta Crystallographica Section B","2005","61","3","335","345","10.1107/S0108768105006713","","","0.71073","MoKα","","0.0657","0.0411","","","0.0923","0.104","","","","","","1.022","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2100227","3.183","","3.183","","7.7258","","90","","90","","120","","67.787","","","","","","","","","","","","","2","P 63/m m c","-P 6c 2c","194","lithium peroxide","","","- Li2 O2 -","- Li2 O2 -","- Li4 O4 -","2","0.0833333","TA5012","Luis Guillermo Cota; Pablo de la Mora","On the structure of lithium peroxide, Li~2~O~2~","Acta Crystallographica Section B","2005","61","2","133","136","10.1107/S0108768105003629","","","","","","","","","","","","","","","","","","","","","has coordinates","199466","2020-10-21","18:00:00",""
"2100228","8.901","0.003","7.666","0.002","6.984","0.002","90","","90.091","0.006","90","","476.6","0.2","150","2","150","2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","Quinol:pyrazine","","","- C10 H10 N2 O2 -","- C10 H10 N2 O2 -","- C20 H20 N4 O4 -","2","0.5","WS5013","Oswald, Iain D. H.; Motherwell, W. D. Samuel; Parsons, Simon","Formation of quinol co-crystals with hydrogen-bond acceptors","Acta Crystallographica Section B","2005","61","1","46","57","10.1107/S0108768104028605","","","0.71073","MoKα","","0.0623","0.0471","","","0.1078","0.115","","","","","","1.067","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2100229","5.706","0.0015","6.7599","0.0019","7.0771","0.0018","100.269","0.004","112.446","0.003","90.163","0.003","247.5","0.11","150","2","150","2","","","","","","","","4","P -1","-P 1","2","quinol:piperazine","","","- C10 H16 N2 O2 -","- C10 H16 N2 O2 -","- C10 H16 N2 O2 -","1","0.5","WS5013","Oswald, Iain D. H.; Motherwell, W. D. Samuel; Parsons, Simon","Formation of quinol co-crystals with hydrogen-bond acceptors","Acta Crystallographica Section B","2005","61","1","46","57","10.1107/S0108768104028605","","","0.71073","MoKα","","0.0537","0.0512","","","0.1169","0.118","","","","","","1.091","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2100230","6.6652","0.0013","5.5881","0.0011","20.034","0.004","90","","94.942","0.004","90","","743.4","0.3","150","2","150","2","","","","","","","","4","P 1 21/n 1","-P 2yn","14","quinol:2Morpholine","","","- C14 H28 N2 O4 -","- C14 H24 N2 O4 -","- C28 H48 N4 O8 -","2","0.5","WS5013","Oswald, Iain D. H.; Motherwell, W. D. Samuel; Parsons, Simon","Formation of quinol co-crystals with hydrogen-bond acceptors","Acta Crystallographica Section B","2005","61","1","46","57","10.1107/S0108768104028605","","","0.71073","MoKα","","0.0988","0.0845","","","0.2022","0.2105","","","","","","1.175","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2100231","6.499","0.0009","16.459","0.002","7.1794","0.001","90","","112.986","0.003","90","","706.98","0.16","150","2","150","2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","Hemi-quinol pyridine adduct","","","- C16 H16 N2 O2 -","- C16 H16 N2 O2 -","- C32 H32 N4 O4 -","2","0.5","WS5013","Oswald, Iain D. H.; Motherwell, W. D. Samuel; Parsons, Simon","Formation of quinol co-crystals with hydrogen-bond acceptors","Acta Crystallographica Section B","2005","61","1","46","57","10.1107/S0108768104028605","","","0.71073","MoKα","","0.1041","0.0834","","","0.1646","0.1716","","","","","","1.33","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2100232","10.423","0.0015","5.2619","0.0007","15.221","0.002","90","","109.92","0.003","90","","784.85","0.19","150","2","150","2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","Quinol:2Piperidine","","","- C16 H28 N2 O2 -","- C16 H28 N2 O2 -","- C32 H56 N4 O4 -","2","0.5","WS5013","Oswald, Iain D. H.; Motherwell, W. D. Samuel; Parsons, Simon","Formation of quinol co-crystals with hydrogen-bond acceptors","Acta Crystallographica Section B","2005","61","1","46","57","10.1107/S0108768104028605","","","0.71073","MoKα","","0.0836","0.0561","","","0.1241","0.1358","","","","","","1.042","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2100233","7.82","0.004","8.619","0.004","9.201","0.004","111.897","0.007","109.851","0.007","94.657","0.008","525.6","0.4","150","2","150","2","","","","","","","","4","P -1","-P 1","2","quinol:2(4,4'-bipyridine)","","","- C26 H22 N4 O2 -","- C26 H22 N4 O2 -","- C26 H22 N4 O2 -","1","0.5","WS5013","Oswald, Iain D. H.; Motherwell, W. D. Samuel; Parsons, Simon","Formation of quinol co-crystals with hydrogen-bond acceptors","Acta Crystallographica Section B","2005","61","1","46","57","10.1107/S0108768104028605","","","0.71073","MoKα","","0.0632","0.0541","","","0.1375","0.1436","","","","","","1.044","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2100234","6.9612","0.001","7.3146","0.0011","9.659","0.002","106.182","0.003","104.481","0.003","106.201","0.002","423.96","0.13","150","2","150","2","","","","","","","","4","P -1","-P 1","2","quinol:2(N-methylmorpholine)","N-methylmorpholine hemi-quinol","","- C16 H28 N2 O4 -","- C16 H28 N2 O4 -","- C16 H28 N2 O4 -","1","0.5","WS5013","Oswald, Iain D. H.; Motherwell, W. D. Samuel; Parsons, Simon","Formation of quinol co-crystals with hydrogen-bond acceptors","Acta Crystallographica Section B","2005","61","1","46","57","10.1107/S0108768104028605","","","0.71073","MoKα","","0.0482","0.0452","","","0.117","0.1199","","","","","","1.07","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2100235","8.962","0.0008","9.4944","0.0008","14.7119","0.0013","90.501","0.002","92.919","0.002","99.664","0.002","1232.26","0.19","150","2","150","2","","","","","","","","4","P -1","-P 1","2","Quinol:dimethylpiperazine","","","- C12 H20 N2 O2 -","- C12 H20 N2 O2 -","- C48 H80 N8 O8 -","4","2","WS5013","Oswald, Iain D. H.; Motherwell, W. D. Samuel; Parsons, Simon","Formation of quinol co-crystals with hydrogen-bond acceptors","Acta Crystallographica Section B","2005","61","1","46","57","10.1107/S0108768104028605","","","0.71073","MoKα","","0.1148","0.0743","","","0.1436","0.1615","","","","","","1.03","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2100236","23.97","0.02","10.609","0.008","5.457","0.003","90","","90","","90","","1387.7","1.7","295","2","295","2","","","","","","","","4","P 21 21 21","P 2ac 2ab","19","","2-Oxo-1-phenyl-1,2,3,6-tetrahydro[1,4]diazepino[6,5-b]indole- 4-oxide","","- C17 H13 N3 O2 -","- C17 H13 N3 O2 -","- C68 H52 N12 O8 -","4","1","WS5016","Ryabova, Svetlana Yu.; Rastorgueva, Nina A.; Sonneveld, Eduard J.; Peschar, Rene; Schenk, Henk; Tafeenko, Viktor A.; Aslanov, Leonid A.; Chernyshev, Vladimir V.","Structural characterization of [1,4]diazepino[6,5-<i>b</i>]indoles by powder diffraction","Acta Crystallographica Section B","2005","61","2","192","199","10.1107/S0108768105006075","","","1.54059","CuKα~1~","","","","","","","","","","2.946","","","","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2100237","8.5213","0.0013","9.172","0.002","5.5847","0.0008","90","","90","","90","","436.49","0.13","293","","293","","","","","","","","","4","P 21 21 21","P 2ac 2ab","19","","L-Serine","","- C3 H7 N O3 -","- C3 H7 N O3 -","- C12 H28 N4 O12 -","4","1","WS5017","Moggach, Stephen A.; Allan, David R.; Morrison, Carole A.; Parsons, Simon; Sawyer, Lindsay","Effect of pressure on the crystal structure of <small>L</small>-serine-I and the crystal structure of <small>L</small>-serine-II at 5.4GPa","Acta Crystallographica Section B","2005","61","1","58","68","10.1107/S0108768104031787","","","0.71073","MoKα","","0.1098","0.0827","","0.2137","0.1949","0.2137","","","","","","1.0678","","","","has coordinates,has Fobs","201972","2020-10-21","18:00:00",""
"2100238","8.4365","0.001","8.9506","0.0019","5.5512","0.0006","90","","90","","90","","419.18","0.11","293","","293","","","","","","","","","4","P 21 21 21","P 2ac 2ab","19","","L-Serine","","- C3 H7 N O3 -","- C3 H7 N O3 -","- C12 H28 N4 O12 -","4","1","WS5017","Moggach, Stephen A.; Allan, David R.; Morrison, Carole A.; Parsons, Simon; Sawyer, Lindsay","Effect of pressure on the crystal structure of <small>L</small>-serine-I and the crystal structure of <small>L</small>-serine-II at 5.4GPa","Acta Crystallographica Section B","2005","61","1","58","68","10.1107/S0108768104031787","","","0.71073","MoKα","","0.1063","0.0733","","0.1641","0.1494","0.1641","","","","","","1.1438","","","","has coordinates,has Fobs","201972","2020-10-21","18:00:00",""
"2100239","8.3702","0.001","8.7699","0.0019","5.5103","0.0006","90","","90","","90","","404.49","0.11","293","","293","","","","","","","","","4","P 21 21 21","P 2ac 2ab","19","","L-Serine","","- C3 H7 N O3 -","- C3 H7 N O3 -","- C12 H28 N4 O12 -","4","1","WS5017","Moggach, Stephen A.; Allan, David R.; Morrison, Carole A.; Parsons, Simon; Sawyer, Lindsay","Effect of pressure on the crystal structure of <small>L</small>-serine-I and the crystal structure of <small>L</small>-serine-II at 5.4GPa","Acta Crystallographica Section B","2005","61","1","58","68","10.1107/S0108768104031787","","","0.71073","MoKα","","0.0905","0.0649","","0.1536","0.1395","0.1536","","","","","","1.0679","","","","has coordinates,has Fobs","201972","2020-10-21","18:00:00",""
"2100240","8.3266","0.0013","8.665","0.003","5.4851","0.0008","90","","90","","90","","395.75","0.16","293","","293","","","","","","","","","4","P 21 21 21","P 2ac 2ab","19","","L-Serine","","- C3 H7 N O3 -","- C3 H7 N O3 -","- C12 H28 N4 O12 -","4","1","WS5017","Moggach, Stephen A.; Allan, David R.; Morrison, Carole A.; Parsons, Simon; Sawyer, Lindsay","Effect of pressure on the crystal structure of <small>L</small>-serine-I and the crystal structure of <small>L</small>-serine-II at 5.4GPa","Acta Crystallographica Section B","2005","61","1","58","68","10.1107/S0108768104031787","","","0.71073","MoKα","","0.0812","0.0664","","0.1648","0.1558","0.1648","","","","","","1.0635","","","","has coordinates,has Fobs","201972","2020-10-21","18:00:00",""
"2100241","8.298","0.0016","8.6","0.003","5.4663","0.001","90","","90","","90","","390.09","0.17","293","","293","","","","","","","","","4","P 21 21 21","P 2ac 2ab","19","","L-Serine","","- C3 H7 N O3 -","- C3 H7 N O3 -","- C12 H28 N4 O12 -","4","1","WS5017","Moggach, Stephen A.; Allan, David R.; Morrison, Carole A.; Parsons, Simon; Sawyer, Lindsay","Effect of pressure on the crystal structure of <small>L</small>-serine-I and the crystal structure of <small>L</small>-serine-II at 5.4GPa","Acta Crystallographica Section B","2005","61","1","58","68","10.1107/S0108768104031787","","","0.71073","MoKα","","0.0791","0.0603","","0.1219","0.1128","0.1219","","","","","","1.1552","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2100242","6.9083","0.001","9.644","0.003","5.6166","0.0008","90","","90","","90","","374.2","0.14","293","","293","","","","","","","","","4","P 21 21 21","P 2ac 2ab","19","","L-Serine","","- C3 H7 N O3 -","- C3 H7 N O3 -","- C12 H28 N4 O12 -","4","1","WS5017","Moggach, Stephen A.; Allan, David R.; Morrison, Carole A.; Parsons, Simon; Sawyer, Lindsay","Effect of pressure on the crystal structure of <small>L</small>-serine-I and the crystal structure of <small>L</small>-serine-II at 5.4GPa","Acta Crystallographica Section B","2005","61","1","58","68","10.1107/S0108768104031787","","","0.71073","MoKα","","0.0672","0.0482","","0.1022","0.0952","0.1022","","","","","","1.2108","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2100243","4.8022","0.0005","5.6318","0.0006","5.0803","0.0006","90","","92.762","0.009","90","","137.24","0.03","304","1","293","2","","","","","","","","3","P 1 2/c 1","-P 2yc","13","","","","- Mn O4 Re -","- Mn O4 Re -","- Mn2 O8 Re2 -","2","0.5","WS5018","Bramnik, Kirill G.; Ehrenberg, Helmut; Buhre, Stephan; Fuess, Hartmut","Preparation, crystal structure and magnetic properties of the high-pressure phase MnReO~4~ with a wolframite-type structure","Acta Crystallographica Section B","2005","61","3","246","249","10.1107/S0108768105005380","","","0.71073","MoKα","","0.0293","0.0276","","","0.0649","0.0659","","","","","","1.174","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2100244","10.1798","0.0012","9.1869","0.0007","5.1978","0.0006","90","","105.614","0.012","90","","468.16","0.09","100","1","100","","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","","","- Ca Cu Ge2 O6 -","- Ca Cu Ge2 O6 -","- Ca4 Cu4 Ge8 O24 -","4","1","WS5021","Redhammer, G. J.; Tippelt, G.; Merz, M.; Roth, G.; Treutmann, W.; Amthauer, G.","Structure of the clinopyroxene-type compound CaCuGe~2~O~6~ between 15 and 800K","Acta Crystallographica Section B","2005","61","4","367","380","10.1107/S0108768105013455","","","0.71073","MoKα","","","0.0252","","","","0.0564","","","","","","1.058","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2100245","10.1822","0.0012","9.1912","0.0007","5.1995","0.0006","90","","105.636","0.012","90","","468.6","0.09","150","1","100","","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","","","- Ca Cu Ge2 O6 -","- Ca Cu Ge2 O6 -","- Ca4 Cu4 Ge8 O24 -","4","1","WS5021","Redhammer, G. J.; Tippelt, G.; Merz, M.; Roth, G.; Treutmann, W.; Amthauer, G.","Structure of the clinopyroxene-type compound CaCuGe~2~O~6~ between 15 and 800K","Acta Crystallographica Section B","2005","61","4","367","380","10.1107/S0108768105013455","","","0.71073","MoKα","","","0.0267","","","","0.0605","","","","","","1.083","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2100246","10.1853","0.0012","9.1959","0.0007","5.2013","0.0006","90","","105.649","0.012","90","","469.11","0.09","200","","100","","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","","","- Ca Cu Ge2 O6 -","- Ca Cu Ge2 O6 -","- Ca4 Cu4 Ge8 O24 -","4","1","WS5021","Redhammer, G. J.; Tippelt, G.; Merz, M.; Roth, G.; Treutmann, W.; Amthauer, G.","Structure of the clinopyroxene-type compound CaCuGe~2~O~6~ between 15 and 800K","Acta Crystallographica Section B","2005","61","4","367","380","10.1107/S0108768105013455","","","0.71073","MoKα","","","0.0251","","","","0.0523","","","","","","1.074","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2100247","10.1893","0.0012","9.1996","0.0007","5.2043","0.0006","90","","105.669","0.012","90","","469.71","0.09","250","1","100","","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","","","- Ca Cu Ge2 O6 -","- Ca Cu Ge2 O6 -","- Ca4 Cu4 Ge8 O24 -","4","1","WS5021","Redhammer, G. J.; Tippelt, G.; Merz, M.; Roth, G.; Treutmann, W.; Amthauer, G.","Structure of the clinopyroxene-type compound CaCuGe~2~O~6~ between 15 and 800K","Acta Crystallographica Section B","2005","61","4","367","380","10.1107/S0108768105013455","","","0.71073","MoKα","","","0.025","","","","0.0554","","","","","","1.032","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2100248","10.193","0.0012","9.2039","0.0007","5.2078","0.0006","90","","105.688","0.012","90","","470.37","0.09","298","1","100","","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","","","- Ca Cu Ge2 O6 -","- Ca Cu Ge2 O6 -","- Ca4 Cu4 Ge8 O24 -","4","1","WS5021","Redhammer, G. J.; Tippelt, G.; Merz, M.; Roth, G.; Treutmann, W.; Amthauer, G.","Structure of the clinopyroxene-type compound CaCuGe~2~O~6~ between 15 and 800K","Acta Crystallographica Section B","2005","61","4","367","380","10.1107/S0108768105013455","","","0.71073","MoKα","","","0.0301","","","","0.0625","","","","","","1.1","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2100249","10.1944","0.0012","9.2078","0.0007","5.2103","0.0006","90","","105.699","0.012","90","","470.84","0.09","328","2","100","","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","","","- Ca Cu Ge2 O6 -","- Ca Cu Ge2 O6 -","- Ca4 Cu4 Ge8 O24 -","4","1","WS5021","Redhammer, G. J.; Tippelt, G.; Merz, M.; Roth, G.; Treutmann, W.; Amthauer, G.","Structure of the clinopyroxene-type compound CaCuGe~2~O~6~ between 15 and 800K","Acta Crystallographica Section B","2005","61","4","367","380","10.1107/S0108768105013455","","","0.71073","MoKα","","","0.0352","","","","0.0637","","","","","","1.163","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2100250","10.1957","0.0012","9.2123","0.0007","5.2142","0.0006","90","","105.702","0.012","90","","471.47","0.09","361","2","100","","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","","","- Ca Cu Ge2 O6 -","- Ca Cu Ge2 O6 -","- Ca4 Cu4 Ge8 O24 -","4","1","WS5021","Redhammer, G. J.; Tippelt, G.; Merz, M.; Roth, G.; Treutmann, W.; Amthauer, G.","Structure of the clinopyroxene-type compound CaCuGe~2~O~6~ between 15 and 800K","Acta Crystallographica Section B","2005","61","4","367","380","10.1107/S0108768105013455","","","0.71073","MoKα","","","0.0381","","","","0.0727","","","","","","1.106","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2100251","10.2047","0.0012","9.2255","0.0007","5.2249","0.0006","90","","105.785","0.012","90","","473.34","0.09","470","2","100","","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","","","- Ca Cu Ge2 O6 -","- Ca Cu Ge2 O6 -","- Ca4 Cu4 Ge8 O24 -","4","1","WS5021","Redhammer, G. J.; Tippelt, G.; Merz, M.; Roth, G.; Treutmann, W.; Amthauer, G.","Structure of the clinopyroxene-type compound CaCuGe~2~O~6~ between 15 and 800K","Acta Crystallographica Section B","2005","61","4","367","380","10.1107/S0108768105013455","","","0.71073","MoKα","","","0.0403","","","","0.0784","","","","","","1.138","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2100252","10.213","0.0012","9.2385","0.0007","5.2359","0.0006","90","","105.87","0.012","90","","475.19","0.09","570","2","100","","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","","","- Ca Cu Ge2 O6 -","- Ca Cu Ge2 O6 -","- Ca4 Cu4 Ge8 O24 -","4","1","WS5021","Redhammer, G. J.; Tippelt, G.; Merz, M.; Roth, G.; Treutmann, W.; Amthauer, G.","Structure of the clinopyroxene-type compound CaCuGe~2~O~6~ between 15 and 800K","Acta Crystallographica Section B","2005","61","4","367","380","10.1107/S0108768105013455","","","0.71073","MoKα","","","0.0428","","","","0.0846","","","","","","1.106","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2100253","10.215","0.0012","9.2455","0.0007","5.2407","0.0006","90","","105.928","0.012","90","","475.94","0.09","612","2","100","","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","","","- Ca Cu Ge2 O6 -","- Ca Cu Ge2 O6 -","- Ca4 Cu4 Ge8 O24 -","4","1","WS5021","Redhammer, G. J.; Tippelt, G.; Merz, M.; Roth, G.; Treutmann, W.; Amthauer, G.","Structure of the clinopyroxene-type compound CaCuGe~2~O~6~ between 15 and 800K","Acta Crystallographica Section B","2005","61","4","367","380","10.1107/S0108768105013455","","","0.71073","MoKα","","","0.0467","","","","0.0844","","","","","","1.112","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2100254","10.2165","0.0012","9.2483","0.0007","5.2429","0.0006","90","","105.942","0.012","90","","476.32","0.09","629","2","100","","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","","","- Ca Cu Ge2 O6 -","- Ca Cu Ge2 O6 -","- Ca4 Cu4 Ge8 O24 -","4","1","WS5021","Redhammer, G. J.; Tippelt, G.; Merz, M.; Roth, G.; Treutmann, W.; Amthauer, G.","Structure of the clinopyroxene-type compound CaCuGe~2~O~6~ between 15 and 800K","Acta Crystallographica Section B","2005","61","4","367","380","10.1107/S0108768105013455","","","0.71073","MoKα","","","0.0466","","","","0.0854","","","","","","1.164","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2100255","10.217","0.0012","9.2515","0.0007","5.2446","0.0006","90","","105.964","0.012","90","","476.62","0.09","646","2","100","","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","","","- Ca Cu Ge2 O6 -","- Ca Cu Ge2 O6 -","- Ca4 Cu4 Ge8 O24 -","4","1","WS5021","Redhammer, G. J.; Tippelt, G.; Merz, M.; Roth, G.; Treutmann, W.; Amthauer, G.","Structure of the clinopyroxene-type compound CaCuGe~2~O~6~ between 15 and 800K","Acta Crystallographica Section B","2005","61","4","367","380","10.1107/S0108768105013455","","","0.71073","MoKα","","","0.0447","","","","0.0856","","","","","","1.099","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2100256","10.218","0.0012","9.2536","0.0007","5.2468","0.0006","90","","105.975","0.012","90","","476.94","0.09","654","2","100","","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","","","- Ca Cu Ge2 O6 -","- Ca Cu Ge2 O6 -","- Ca4 Cu4 Ge8 O24 -","4","1","WS5021","Redhammer, G. J.; Tippelt, G.; Merz, M.; Roth, G.; Treutmann, W.; Amthauer, G.","Structure of the clinopyroxene-type compound CaCuGe~2~O~6~ between 15 and 800K","Acta Crystallographica Section B","2005","61","4","367","380","10.1107/S0108768105013455","","","0.71073","MoKα","","","0.0479","","","","0.095","","","","","","0.941","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2100257","10.2453","0.0012","9.2118","0.0009","5.4115","0.0007","90","","106.931","0.014","90","","488.59","0.1","717","2","873","","","","","","","","","4","C 1 2/c 1","-C 2yc","15","","","","- Ca Cu Ge2 O6 -","- Ca Cu Ge2 O6 -","- Ca4 Cu4 Ge8 O24 -","4","0.5","WS5021","Redhammer, G. J.; Tippelt, G.; Merz, M.; Roth, G.; Treutmann, W.; Amthauer, G.","Structure of the clinopyroxene-type compound CaCuGe~2~O~6~ between 15 and 800K","Acta Crystallographica Section B","2005","61","4","367","380","10.1107/S0108768105013455","","","0.71073","MoKα","","","0.0344","","","","0.0851","","","","","","1.053","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2100258","10.2405","0.0012","9.178","0.0008","5.4003","0.0007","90","","107.072","0.011","90","","485.19","0.1","729","2","873","","","","","","","","","4","C 1 2/c 1","-C 2yc","15","","","","- Ca Cu Ge2 O6 -","- Ca Cu Ge2 O6 -","- Ca4 Cu4 Ge8 O24 -","4","0.5","WS5021","Redhammer, G. J.; Tippelt, G.; Merz, M.; Roth, G.; Treutmann, W.; Amthauer, G.","Structure of the clinopyroxene-type compound CaCuGe~2~O~6~ between 15 and 800K","Acta Crystallographica Section B","2005","61","4","367","380","10.1107/S0108768105013455","","","0.71073","MoKα","","","0.026","","","","0.052","","","","","","0.937","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2100259","10.243","0.0012","9.1821","0.0008","5.4015","0.0008","90","","107.074","0.01","90","","485.63","0.1","763","2","873","","","","","","","","","4","C 1 2/c 1","-C 2yc","15","","","","- Ca Cu Ge2 O6 -","- Ca Cu Ge2 O6 -","- Ca4 Cu4 Ge8 O24 -","4","0.5","WS5021","Redhammer, G. J.; Tippelt, G.; Merz, M.; Roth, G.; Treutmann, W.; Amthauer, G.","Structure of the clinopyroxene-type compound CaCuGe~2~O~6~ between 15 and 800K","Acta Crystallographica Section B","2005","61","4","367","380","10.1107/S0108768105013455","","","0.71073","MoKα","","","0.0317","","","","0.0711","","","","","","1.065","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2100260","10.2448","0.0012","9.1898","0.0009","5.4023","0.0007","90","","107.09","0.014","90","","486.16","0.1","796","2","873","","","","","","","","","4","C 1 2/c 1","-C 2yc","15","","","","- Ca Cu Ge2 O6 -","- Ca Cu Ge2 O6 -","- Ca4 Cu4 Ge8 O24 -","4","0.5","WS5021","Redhammer, G. J.; Tippelt, G.; Merz, M.; Roth, G.; Treutmann, W.; Amthauer, G.","Structure of the clinopyroxene-type compound CaCuGe~2~O~6~ between 15 and 800K","Acta Crystallographica Section B","2005","61","4","367","380","10.1107/S0108768105013455","","","0.71073","MoKα","","","0.0306","","","","0.0587","","","","","","1.067","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2100261","8.5153","0.0007","16.0591","0.0013","12.1476","0.001","90","","96.801","0.002","90","","1649.5","0.2","291","2","291","2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","(E)-[1-(4-methoxyphenyl)-3-phenyl-2-propenylideneamino)oxyacetic acid","","- C18 H17 N O4 -","- C18 H17 N O4 -","- C72 H68 N4 O16 -","4","1","WS5022","Skakle, Janet M. S.; Low, John N.; Wardell, James L.; Glidewell, Christopher","Concomitant polymorphism and a temperature-dependent phase change in (<i>E</i>)-[1-(4-methoxyphenyl)-3-phenyl-2-propenylideneamino]oxyacetic acid","Acta Crystallographica Section B","2005","61","3","321","328","10.1107/S0108768105007421","","","0.71073","MoKα","","0.2369","0.0561","","","0.1166","0.1715","","","","","","0.856","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2100262","6.4499","0.0002","14.9693","0.0005","16.6559","0.0006","90","","92.947","0.002","90","","1606.01","0.09","120","2","120","2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","(E)-[1-(4-methoxyphenyl)-3-phenyl-2-propenylideneamino)oxyacetic acid","","- C18 H17 N O4 -","- C18 H17 N O4 -","- C72 H68 N4 O16 -","4","1","WS5022","Skakle, Janet M. S.; Low, John N.; Wardell, James L.; Glidewell, Christopher","Concomitant polymorphism and a temperature-dependent phase change in (<i>E</i>)-[1-(4-methoxyphenyl)-3-phenyl-2-propenylideneamino]oxyacetic acid","Acta Crystallographica Section B","2005","61","3","321","328","10.1107/S0108768105007421","","","0.71073","MoKα","","0.0968","0.0578","","","0.1835","0.2318","","","","","","1.136","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2100263","6.4238","0.0003","15.1513","0.0009","17.0552","0.0009","90","","93.167","0.002","90","","1657.43","0.15","291","2","291","2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","(E)-[1-(4-methoxyphenyl)-3-phenyl-2-propenylideneamino)oxyacetic acid","","- C18 H17 N O4 -","- C18 H17 N O4 -","- C72 H68 N4 O16 -","4","1","WS5022","Skakle, Janet M. S.; Low, John N.; Wardell, James L.; Glidewell, Christopher","Concomitant polymorphism and a temperature-dependent phase change in (<i>E</i>)-[1-(4-methoxyphenyl)-3-phenyl-2-propenylideneamino]oxyacetic acid","Acta Crystallographica Section B","2005","61","3","321","328","10.1107/S0108768105007421","","","0.71073","MoKα","","0.0931","0.049","","","0.136","0.1513","","","","","","0.984","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2100264","12.1552","0.0004","15.8657","0.0004","16.6708","0.0005","90","","97.425","0.0015","90","","3188.02","0.16","120","2","120","2","","","","","","","","4","P 1 21/n 1","-P 2yn","14","","(E)-[1-(4-methoxyphenyl)-3-phenyl-2-propenylideneamino)oxyacetic acid","","- C18 H17 N O4 -","- C18 H17 N O4 -","- C144 H136 N8 O32 -","8","2","WS5022","Skakle, Janet M. S.; Low, John N.; Wardell, James L.; Glidewell, Christopher","Concomitant polymorphism and a temperature-dependent phase change in (<i>E</i>)-[1-(4-methoxyphenyl)-3-phenyl-2-propenylideneamino]oxyacetic acid","Acta Crystallographica Section B","2005","61","3","321","328","10.1107/S0108768105007421","","","0.71073","MoKα","","0.0923","0.048","","","0.112","0.1329","","","","","","1.031","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2100265","5.81174","0.00005","5.86444","0.00005","8.24541","0.00007","90","","90.166","0.001","90","","281.024","0.004","","","293","","","","","","","","","4","P 1 21/n 1","-P 2yn","14","","","","- Nb O6 Sr2 Y -","- Nb O6 Sr2 Y -","- Nb2 O12 Sr4 Y2 -","2","0.5","WS5023","Howard, Christopher J.; Barnes, Paris W.; Kennedy, Brendan J.; Woodward, Patrick M.","Structures of the ordered double perovskites Sr~2~YTaO~6~ and Sr~2~YNbO~6~","Acta Crystallographica Section B","2005","61","3","258","262","10.1107/S0108768105012395","","neutron","","neutron","","","","","","","","","","1.84","","","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2100266","5.81216","0.00005","5.85937","0.00006","8.24479","0.00008","90","","90.1479","0.0007","90","","280.78","0.005","","","293","","","","","","","","","4","P 1 21/n 1","-P 2yn","14","","","","- O6 Sr2 Ta Y -","- O6 Sr2 Ta Y -","- O12 Sr4 Ta2 Y2 -","2","0.5","WS5023","Howard, Christopher J.; Barnes, Paris W.; Kennedy, Brendan J.; Woodward, Patrick M.","Structures of the ordered double perovskites Sr~2~YTaO~6~ and Sr~2~YNbO~6~","Acta Crystallographica Section B","2005","61","3","258","262","10.1107/S0108768105012395","","neutron","1.886","neutron","","","","","","","","","","1.03","","","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2100267","9.3789","0.0016","13.658","0.002","13.661","0.002","90","","90","","90","","1749.9","0.5","220","2","220","2","","","","","","","","3","A b a 2","A 2 -2ab","41","Cyclobutanol","","","- C4 H8 O -","- C4 H8 O -","- C64 H128 O16 -","16","","WS5024","Dave Allan, D","The low-temperature and high-pressure crystal structures of cyclobutanol (C~4~H~7~OH)","Acta Crystallographica Section B","2005","61","4","449","454","10.1107/S0108768105019191","","","0.71073","MoKα","","0.0454","0.0418","","","0.1023","0.1043","","","","","","1.074","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2100268","9.3312","0.0015","13.642","0.002","13.619","0.002","90","","90","","90","","1733.6","0.5","100","2","100","2","","","","","","","","3","A b a 2","A 2 -2ab","41","Cyclobutanol","","","- C4 H8 O -","- C4 H8 O -","- C64 H128 O16 -","16","","WS5024","Dave Allan, D","The low-temperature and high-pressure crystal structures of cyclobutanol (C~4~H~7~OH)","Acta Crystallographica Section B","2005","61","4","449","454","10.1107/S0108768105019191","","","0.71073","MoKα","","0.0519","0.0468","","","0.1049","0.1063","","","","","","0.996","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2100269","4.9208","0.0004","8.2302","0.001","9.598","0.0016","90","","90","","90","","388.71","0.09","293","2","293","2","","","","","","","","3","P n a 21","P 2c -2n","33","Cyclobutanol","","","- C4 H8 O -","- C4 H8 O -","- C16 H32 O4 -","4","1","WS5024","Dave Allan, D","The low-temperature and high-pressure crystal structures of cyclobutanol (C~4~H~7~OH)","Acta Crystallographica Section B","2005","61","4","449","454","10.1107/S0108768105019191","","","0.71073","MoKα","","0.0819","0.0708","","","0.1553","0.1615","","","","","","1.145","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2100270","6.097","0.0005","12.7152","0.001","8.8587","0.0007","90","","94.051","0.0014","90","","685.05","0.09","100","2","100","2","","","","","","","","4","P 1 21/n 1","-P 2yn","14","","","","- C4 H8 N2 O5 -","- C4 H8 N2 O5 -","- C16 H32 N8 O20 -","4","1","WS5026","Nichol, Gary S.; Clegg, William","A variable-temperature study of a phase transition in barbituric acid dihydrate","Acta Crystallographica Section B","2005","61","4","464","472","10.1107/S0108768105017258","","","0.71073","MoKα","","0.0345","0.0319","","","0.0827","0.085","","","","","","1.112","","","","has coordinates,has Fobs","201972","2020-10-21","18:00:00",""
"2100271","6.113","0.0008","12.7149","0.0016","8.8564","0.0011","90","","93.437","0.002","90","","687.14","0.15","150","2","150","2","","","","","","","","4","P 1 21/n 1","-P 2yn","14","","","","- C4 H8 N2 O5 -","- C4 H8 N2 O5 -","- C16 H32 N8 O20 -","4","1","WS5026","Nichol, Gary S.; Clegg, William","A variable-temperature study of a phase transition in barbituric acid dihydrate","Acta Crystallographica Section B","2005","61","4","464","472","10.1107/S0108768105017258","","","0.71073","MoKα","","0.0518","0.0505","","","0.1307","0.1315","","","","","","1.264","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2100272","6.127","0.0005","12.7253","0.0011","8.8633","0.0008","90","","93.068","0.0016","90","","690.06","0.1","170","2","170","2","","","","","","","","4","P 1 21/n 1","-P 2yn","14","","","","- C4 H8 N2 O5 -","- C4 H8 N2 O5 -","- C16 H32 N8 O20 -","4","1","WS5026","Nichol, Gary S.; Clegg, William","A variable-temperature study of a phase transition in barbituric acid dihydrate","Acta Crystallographica Section B","2005","61","4","464","472","10.1107/S0108768105017258","","","0.71073","MoKα","","0.0417","0.0397","","","0.1028","0.1045","","","","","","1.161","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2100273","6.1377","0.0005","12.7306","0.0011","8.8641","0.0008","90","","92.528","0.0015","90","","691.94","0.1","190","2","190","2","","","","","","","","4","P 1 21/n 1","-P 2yn","14","","","","- C4 H8 N2 O5 -","- C4 H8 N2 O5 -","- C16 H32 N8 O20 -","4","1","WS5026","Nichol, Gary S.; Clegg, William","A variable-temperature study of a phase transition in barbituric acid dihydrate","Acta Crystallographica Section B","2005","61","4","464","472","10.1107/S0108768105017258","","","0.71073","MoKα","","0.0418","0.0374","","","0.1004","0.1047","","","","","","1.063","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2100274","6.1313","0.0012","12.703","0.002","8.8456","0.0017","90","","92.187","0.004","90","","688.4","0.2","200","2","200","2","","","","","","","","4","P 1 21/n 1","-P 2yn","14","","","","- C4 H8 N2 O5 -","- C4 H8 N2 O5 -","- C16 H32 N8 O20 -","4","1","WS5026","Nichol, Gary S.; Clegg, William","A variable-temperature study of a phase transition in barbituric acid dihydrate","Acta Crystallographica Section B","2005","61","4","464","472","10.1107/S0108768105017258","","","0.71073","MoKα","","0.0881","0.0869","","","0.1967","0.1974","","","","","","1.307","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2100275","6.1538","0.0015","12.747","0.003","8.877","0.002","90","","91.627","0.004","90","","696.1","0.3","210","2","210","2","","","","","","","","4","P 1 21/n 1","-P 2yn","14","","","","- C4 H8 N2 O5 -","- C4 H8 N2 O5 -","- C16 H32 N8 O20 -","4","1","WS5026","Nichol, Gary S.; Clegg, William","A variable-temperature study of a phase transition in barbituric acid dihydrate","Acta Crystallographica Section B","2005","61","4","464","472","10.1107/S0108768105017258","","","0.71073","MoKα","","0.0707","0.0664","","","0.1498","0.1523","","","","","","1.276","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2100276","6.158","0.0009","12.7515","0.0018","8.8763","0.0013","90","","91.263","0.003","90","","696.83","0.17","215","2","215","2","","","","","","","","4","P 1 21/n 1","-P 2yn","14","","","","- C4 H8 N2 O5 -","- C4 H8 N2 O5 -","- C16 H32 N8 O20 -","4","1","WS5026","Nichol, Gary S.; Clegg, William","A variable-temperature study of a phase transition in barbituric acid dihydrate","Acta Crystallographica Section B","2005","61","4","464","472","10.1107/S0108768105017258","","","0.71073","MoKα","","0.0716","0.069","","","0.1919","0.1944","","","","","","1.193","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2100277","6.1567","0.0016","12.733","0.003","8.865","0.002","90","","91.18","0.005","90","","694.8","0.3","216","2","216","2","","","","","","","","4","P 1 21/n 1","-P 2yn","14","","","","- C4 H8 N2 O5 -","- C4 H8 N2 O5 -","- C16 H32 N8 O20 -","4","1","WS5026","Nichol, Gary S.; Clegg, William","A variable-temperature study of a phase transition in barbituric acid dihydrate","Acta Crystallographica Section B","2005","61","4","464","472","10.1107/S0108768105017258","","","0.71073","MoKα","","0.0718","0.0684","","","0.1781","0.1806","","","","","","1.3","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2100278","6.177","0.0018","12.785","0.004","8.898","0.003","90","","90","","90","","702.7","0.4","217","2","217","2","","","","","","","","4","P m n b","-P 2bc 2a","62","","","","- C4 H8 N2 O5 -","- C4 H8 N2 O5 -","- C16 H32 N8 O20 -","4","0.5","WS5026","Nichol, Gary S.; Clegg, William","A variable-temperature study of a phase transition in barbituric acid dihydrate","Acta Crystallographica Section B","2005","61","4","464","472","10.1107/S0108768105017258","","","0.71073","MoKα","","0.0677","0.0611","","","0.1504","0.1537","","","","","","1.251","","","","has coordinates,has Fobs","201972","2020-10-21","18:00:00",""
"2100279","6.1626","0.0019","12.757","0.004","8.876","0.003","90","","90","","90","","697.8","0.4","218","2","218","2","","","","","","","","4","P m n b","-P 2bc 2a","62","","","","- C4 H8 N2 O5 -","- C4 H8 N2 O5 -","- C16 H32 N8 O20 -","4","0.5","WS5026","Nichol, Gary S.; Clegg, William","A variable-temperature study of a phase transition in barbituric acid dihydrate","Acta Crystallographica Section B","2005","61","4","464","472","10.1107/S0108768105017258","","","0.71073","MoKα","","0.0586","0.0539","","","0.1337","0.1368","","","","","","1.17","","","","has coordinates,has Fobs","201972","2020-10-21","18:00:00",""
"2100280","6.1624","0.0015","12.757","0.003","8.878","0.002","90","","90","","90","","697.9","0.3","219","2","219","2","","","","","","","","4","P m n b","-P 2bc 2a","62","","","","- C4 H8 N2 O5 -","- C4 H8 N2 O5 -","- C16 H32 N8 O20 -","4","0.5","WS5026","Nichol, Gary S.; Clegg, William","A variable-temperature study of a phase transition in barbituric acid dihydrate","Acta Crystallographica Section B","2005","61","4","464","472","10.1107/S0108768105017258","","","0.71073","MoKα","","0.0693","0.0664","","","0.1566","0.1579","","","","","","1.321","","","","has coordinates,has Fobs","201972","2020-10-21","18:00:00",""
"2100281","6.1665","0.0012","12.763","0.002","8.8814","0.0017","90","","90","","90","","699","0.2","220","2","220","2","","","","","","","","4","P m n b","-P 2bc 2a","62","","","","- C4 H8 N2 O5 -","- C4 H8 N2 O5 -","- C16 H32 N8 O20 -","4","0.5","WS5026","Nichol, Gary S.; Clegg, William","A variable-temperature study of a phase transition in barbituric acid dihydrate","Acta Crystallographica Section B","2005","61","4","464","472","10.1107/S0108768105017258","","","0.71073","MoKα","","0.0495","0.0453","","","0.1198","0.1237","","","","","","1.093","","","","has coordinates,has Fobs","201972","2020-10-21","18:00:00",""
"2100282","6.1739","0.0004","12.7594","0.0009","8.8831","0.0006","90","","90","","90","","699.77","0.08","230","2","230","2","","","","","","","","4","P m n b","-P 2bc 2a","62","","","","- C4 H8 N2 O5 -","- C4 H8 N2 O5 -","- C16 H32 N8 O20 -","4","0.5","WS5026","Nichol, Gary S.; Clegg, William","A variable-temperature study of a phase transition in barbituric acid dihydrate","Acta Crystallographica Section B","2005","61","4","464","472","10.1107/S0108768105017258","","","0.71073","MoKα","","0.0455","0.0429","","","0.1095","0.1116","","","","","","1.143","","","","has coordinates,has Fobs","201972","2020-10-21","18:00:00",""
"2100283","6.2144","0.0007","12.7512","0.0014","8.8841","0.001","90","","90","","90","","703.99","0.14","270","2","270","2","","","","","","","","4","P m n b","-P 2bc 2a","62","","","","- C4 H8 N2 O5 -","- C4 H8 N2 O5 -","- C16 H32 N8 O20 -","4","0.5","WS5026","Nichol, Gary S.; Clegg, William","A variable-temperature study of a phase transition in barbituric acid dihydrate","Acta Crystallographica Section B","2005","61","4","464","472","10.1107/S0108768105017258","","","0.71073","MoKα","","0.0463","0.041","","","0.11","0.1164","","","","","","1.109","","","","has coordinates,has Fobs","201972","2020-10-21","18:00:00",""
"2100284","9.1487","0.0003","24.2873","0.0008","5.1794","0.0001","93.118","0.003","101.154","0.002","83.479","0.002","1121.18","0.06","290","","290","","","","","","","","","5","P -1","-P 1","2","glipizide/glucotrol","1-Cyclohexyl-3-{{p=[2-[5-methylpyrazine-carboxamido)-ethyl]phenyl}sulphonyl}urea","","- C21 H27 N5 O4 S -","- C21 H27 N5 O4 S -","- C42 H54 N10 O8 S2 -","2","1","AV5037","Burley, Jonathan C.","Structure and intermolecular interactions of glipizide from laboratory X-ray powder diffraction","Acta Crystallographica Section B","2005","61","6","710","716","10.1107/S0108768105025991","","","1.7902","CoKα","","","","","","","","","","1.424","","","","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2100287","7.69","0.0002","9.6995","0.0002","20.1404","0.0005","80.522","0.001","86.792","0.001","72.33","0.0016","1411.81","0.06","295","","295","","","","","","","","","4","P -1","-P 1","2","","N-benzo[1,3]-dioxol-5-yl-2-[5-(2,6-dioxo-1,3-dipropyl-2,3,6,9- tetrahydro-1H-purin-8-yl)-1-methyl-1-H-pyrazol-3-iloxy] -acetamide formylhydrazine hydrate","","- C25 H33 N9 O8 -","- C25 H33 N9 O8 -","- C50 H66 N18 O16 -","2","1","BK5016","Ferretti, Valeria; Pretto, Loretta; Tabrizi, Mojgan Aghazadeh; Bertolasi, Valerio","A structural study of new potent and selective antagonists to the A~2B~ adenosine receptor","Acta Crystallographica Section B","2005","61","5","569","576","10.1107/S0108768105021312","","","0.7107","MoKα","","0.0811","0.0515","","","0.128","0.1506","","","","","","1.036","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2100292","14.772","0.003","13.987","0.003","43.344","0.009","90","","97.33","0.03","90","","8882","3","294","2","294","2","","","","","","","","5","P 1 21/n 1","-P 2yn","14","","diaqua(15-crown-5)copper(II) nitrate","","- C10 H24 Cu N2 O13 -","- C10 H24 Cu N2 O13 -","- C200 H480 Cu20 N40 O260 -","20","5","BM5026","Hao, Xiang; Parkin, Sean; Brock, Carolyn Pratt","Three modulation patterns in four related [<i>M</i>(H~2~O)~2~(15-crown-5)](NO~3~)~2~ structures","Acta Crystallographica Section B","2005","61","6","675","688","10.1107/S0108768105026662","","","0.71073","MoKα","","0.248","0.055","","","0.134","0.2084","","","","","","0.861","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2100293","14.659","0.003","14.029","0.003","42.475","0.009","90","","96.85","0.03","90","","8673","3","88","2","88","2","","","","","","","","5","P 1 21/n 1","-P 2yn","14","","diaqua(15-crown-5)copper(II) nitrate","","- C10 H24 Cu N2 O13 -","- C10 H24 Cu N2 O13 -","- C200 H480 Cu20 N40 O260 -","20","5","BM5026","Hao, Xiang; Parkin, Sean; Brock, Carolyn Pratt","Three modulation patterns in four related [<i>M</i>(H~2~O)~2~(15-crown-5)](NO~3~)~2~ structures","Acta Crystallographica Section B","2005","61","6","675","688","10.1107/S0108768105026662","","","0.71073","MoKα","","0.1329","0.0433","","","0.0877","0.1159","","","","","","0.986","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2100294","14.721","0.003","14.077","0.003","26.111","0.005","90","","96.83","0.03","90","","5372.5","1.9","294","2","294","2","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","diaqua(15-crown-5)zinc(II) nitrate","","- C10 H24 N2 O13 Zn -","- C10 H24 N2 O13 Zn -","- C120 H288 N24 O156 Zn12 -","12","3","BM5026","Hao, Xiang; Parkin, Sean; Brock, Carolyn Pratt","Three modulation patterns in four related [<i>M</i>(H~2~O)~2~(15-crown-5)](NO~3~)~2~ structures","Acta Crystallographica Section B","2005","61","6","675","688","10.1107/S0108768105026662","","","0.71073","MoKα","","0.12","0.04","","","0.0827","0.107","","","","","","0.909","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2100295","14.633","0.003","14.034","0.003","25.561","0.005","90","","96.48","0.03","90","","5215.7","1.9","90","2","90","2","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","diaqua(15-crown-5)zinc(II) nitrate","","- C10 H24 N2 O13 Zn -","- C10 H24 N2 O13 Zn -","- C120 H288 N24 O156 Zn12 -","12","3","BM5026","Hao, Xiang; Parkin, Sean; Brock, Carolyn Pratt","Three modulation patterns in four related [<i>M</i>(H~2~O)~2~(15-crown-5)](NO~3~)~2~ structures","Acta Crystallographica Section B","2005","61","6","675","688","10.1107/S0108768105026662","","","0.71073","MoKα","","0.0827","0.0333","","","0.0696","0.0847","","","","","","0.931","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2100296","14.601","0.003","14.182","0.003","26.241","0.005","90","","96.77","0.03","90","","5395.9","1.9","294","2","294","2","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","diaqua(15-crown-5)magnesium(II) nitrate","","- C10 H24 Mg N2 O13 -","- C10 H24 Mg N2 O13 -","- C120 H288 Mg12 N24 O156 -","12","3","BM5026","Hao, Xiang; Parkin, Sean; Brock, Carolyn Pratt","Three modulation patterns in four related [<i>M</i>(H~2~O)~2~(15-crown-5)](NO~3~)~2~ structures","Acta Crystallographica Section B","2005","61","6","675","688","10.1107/S0108768105026662","","","0.71073","MoKα","","0.1936","0.0482","","","0.0934","0.1365","","","","","","0.865","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2100297","14.497","0.003","14.181","0.003","25.7","0.005","90","","96.46","0.03","90","","5249.9","1.9","90","2","90","2","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","diaqua(15-crown-5)magnesium(II) nitrate","","- C10 H24 Mg N2 O13 -","- C10 H24 Mg N2 O13 -","- C120 H288 Mg12 N24 O156 -","12","3","BM5026","Hao, Xiang; Parkin, Sean; Brock, Carolyn Pratt","Three modulation patterns in four related [<i>M</i>(H~2~O)~2~(15-crown-5)](NO~3~)~2~ structures","Acta Crystallographica Section B","2005","61","6","675","688","10.1107/S0108768105026662","","","0.71073","MoKα","","0.1341","0.0454","","","0.0826","0.1057","","","","","","0.935","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2100298","11.425","0.002","11.425","0.002","27.248","0.005","90","","90","","90","","3556.7","1.1","294","2","294","2","","","","","","","","5","P 41","P 4w","76","","diaqua(15-crown-5)cobalt(II) nitrate","","- C10 H24 Co N2 O13 -","- C10 H24 Co N2 O13 -","- C80 H192 Co8 N16 O104 -","8","2","BM5026","Hao, Xiang; Parkin, Sean; Brock, Carolyn Pratt","Three modulation patterns in four related [<i>M</i>(H~2~O)~2~(15-crown-5)](NO~3~)~2~ structures","Acta Crystallographica Section B","2005","61","6","675","688","10.1107/S0108768105026662","","","0.71073","MoKα","","0.103","0.0459","","","0.0812","0.0959","","","","","","0.942","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2100299","11.306","0.002","11.306","0.002","27.041","0.005","90","","90","","90","","3456.5","1.1","90","2","90","2","","","","","","","","5","P 41","P 4w","76","","diaqua(15-crown-5)cobalt(II) nitrate","","- C10 H24 Co N2 O13 -","- C10 H24 Co N2 O13 -","- C80 H192 Co8 N16 O104 -","8","2","BM5026","Hao, Xiang; Parkin, Sean; Brock, Carolyn Pratt","Three modulation patterns in four related [<i>M</i>(H~2~O)~2~(15-crown-5)](NO~3~)~2~ structures","Acta Crystallographica Section B","2005","61","6","675","688","10.1107/S0108768105026662","","","0.71073","MoKα","","0.0961","0.0479","","","0.0651","0.0752","","","","","","0.975","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2100300","8.7743","0.0003","9.4828","0.0003","9.167","0.0003","90","","113.609","0.002","90","","698.9","0.04","296","","","","","","","","","","","4","P 1 21 1","P 2yb","4","","","","- C6 Cd3 O12 P2 -","- C6 Cd3 O12 P2 -","- C12 Cd6 O24 P4 -","2","1","BS5017","Bestaoui, Naima; Ouyang, Xiang; Fredoueil, Florence; Bujoli, Bruno; Clearfield, Abraham","Structural characterization of Cd~3~(O~3~PC~2~H~4~CO~2~)~2~·2H~2~O from in-house X-ray powder data and NMR","Acta Crystallographica Section B","2005","61","6","669","674","10.1107/S0108768105028387","","","1.5405","Kα~1~","","","","","","","","","","1.89","","","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2100301","9.7116","0.0013","11.1347","0.0017","6.4421","0.0013","90","","108.595","0.01","90","","660.26","0.19","15","2","15","2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","dinicotinic acid","Pyridine-3,5-dicarboxylic acid","","- C7 H5 N O4 -","- C7 H5 N O4 -","- C28 H20 N4 O16 -","4","1","BS5020","Cowan, John. A.; Howard, Judith A. K.; McIntyre, Garry, J.; Lo, Samuel M.-F; Williams, Ian D.","Variable-temperature neutron diffraction studies of the short, strong hydrogen bonds in the crystal structure of pyridine-3,5-dicarboxylic acid","Acta Crystallographica Section B","2005","61","6","724","730","10.1107/S0108768105030077","","neutron","0.8404","neutron","","0.0814","0.0601","","","0.093","0.0992","","","","","","1.282","","","","has coordinates,has Fobs","201972","2020-10-21","18:00:00",""
"2100302","9.6986","0.0007","11.1571","0.0008","6.5891","0.0006","90","","107.804","0.005","90","","678.85","0.09","296","2","296","2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","dinicotinic acid","Pyridine-3,5-dicarboxylic acid","","- C7 H5 N O4 -","- C7 H5 N O4 -","- C28 H20 N4 O16 -","4","1","BS5020","Cowan, John. A.; Howard, Judith A. K.; McIntyre, Garry, J.; Lo, Samuel M.-F; Williams, Ian D.","Variable-temperature neutron diffraction studies of the short, strong hydrogen bonds in the crystal structure of pyridine-3,5-dicarboxylic acid","Acta Crystallographica Section B","2005","61","6","724","730","10.1107/S0108768105030077","","neutron","0.8404","neutron","","0.1146","0.0599","","","0.0882","0.108","","","","","","1.088","","","","has coordinates,has Fobs","201972","2020-10-21","18:00:00",""
"2100303","9.7196","0.0013","11.1396","0.0017","6.454","0.0013","90","","108.754","0.01","90","","661.69","0.19","15","2","15","2","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","Dinicotinic Acid","Pyridine-3,5-dicarboxylic acid","","- C7 H3 D2 N O4 -","- C7 H D2.16 N O4 -","- C28 H4 D8.64 N4 O16 -","4","1","BS5020","Cowan, John. A.; Howard, Judith A. K.; McIntyre, Garry, J.; Lo, Samuel M.-F; Williams, Ian D.","Variable-temperature neutron diffraction studies of the short, strong hydrogen bonds in the crystal structure of pyridine-3,5-dicarboxylic acid","Acta Crystallographica Section B","2005","61","6","724","730","10.1107/S0108768105030077","","neutron","0.8406","neutron","","0.0664","0.0583","","","0.1511","0.1596","","","","","","2.083","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2100304","9.7217","0.0007","11.1545","0.0008","6.5112","0.0006","90","","108.397","0.005","90","","669.99","0.09","150","2","150","2","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","Dinicotinic Acid","Pyridine-3,5-dicarboxylic acid","","- C7 H3 D2 N O4 -","- C7 H D2.16 N O4 -","- C28 H4 D8.64 N4 O16 -","4","1","BS5020","Cowan, John. A.; Howard, Judith A. K.; McIntyre, Garry, J.; Lo, Samuel M.-F; Williams, Ian D.","Variable-temperature neutron diffraction studies of the short, strong hydrogen bonds in the crystal structure of pyridine-3,5-dicarboxylic acid","Acta Crystallographica Section B","2005","61","6","724","730","10.1107/S0108768105030077","","neutron","0.8406","neutron","","0.0657","0.0545","","","0.1267","0.1326","","","","","","1.615","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2100305","9.7614","0.0013","11.2243","0.0017","6.643","0.0013","90","","108.304","0.01","90","","691","0.2","296","2","296","2","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","Dinicotinic Acid","Pyridine-3,5-dicarboxylic acid","","- C7 H3 D2 N O4 -","- C7 H D2.16 N O4 -","- C28 H4 D8.64 N4 O16 -","4","1","BS5020","Cowan, John. A.; Howard, Judith A. K.; McIntyre, Garry, J.; Lo, Samuel M.-F; Williams, Ian D.","Variable-temperature neutron diffraction studies of the short, strong hydrogen bonds in the crystal structure of pyridine-3,5-dicarboxylic acid","Acta Crystallographica Section B","2005","61","6","724","730","10.1107/S0108768105030077","","neutron","0.8406","neutron","","0.0967","0.0738","","","0.1456","0.153","","","","","","1.617","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2100306","12.1405","0.0007","12.4273","0.0009","6.3851","0.0004","90","","100.122","0.005","90","","948.35","0.11","100","2","100","2","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","m-carboxyphenyl ammonium monohydrogenphosphite","","","- C7 H10 N O5 P -","- C7 H10 N O5 P -","- C28 H40 N4 O20 P4 -","4","1","CK5008","Bendeif, El-eulmi; Dahaoui, Slimane; François, Michel; Benali-Cherif, Nourredine; Lecomte, Claude","Isostructural phase transition in <i>m</i>-carboxyphenylammonium monohydrogenphosphite","Acta Crystallographica Section B","2005","61","6","700","709","10.1107/S0108768105026686","","","0.71073","MoKα","","0.0354","0.0352","","","0.0936","0.0938","","","","","","1.079","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2100307","13.036","0.003","11.538","0.002","6.6366","0.0013","90","","104.73","0.03","90","","965.4","0.4","293","2","293","2","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","m-carboxyphenyl ammonium monohydrogenphosphite","","","- C7 H10 N O5 P -","- C7 H10 N O5 P -","- C28 H40 N4 O20 P4 -","4","1","CK5008","Bendeif, El-eulmi; Dahaoui, Slimane; François, Michel; Benali-Cherif, Nourredine; Lecomte, Claude","Isostructural phase transition in <i>m</i>-carboxyphenylammonium monohydrogenphosphite","Acta Crystallographica Section B","2005","61","6","700","709","10.1107/S0108768105026686","","","0.71073","MoKα","","0.0534","0.0371","","","0.0992","0.1034","","","","","","0.993","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2100328","29.6829","0.0003","29.6829","0.0003","8.4018","0.0001","90","","90","","90","","7402.61","0.14","150","2","150","2","","","","","","","","5","P 4/n :2","-P 4a","85","","","","- Cl H4 Na9 O20 S4 -","- Cl H4 Na9 O20 S4 -","- Cl16 H64 Na144 O320 S64 -","16","2","DE5022","Pritchard, Robin Gavin; Begum, Zubeda; Lau, Yuf Fai; Austin, Jonothan","Structures of Na~9~[SO~4~]~4~<i>X</i>·2H~2~O~2~, where <i>X</i> = Cl or Br, in which the halide anions orchestrate extended orientation sequences of H~2~O~2~ solvate molecules","Acta Crystallographica Section B","2005","61","6","663","668","10.1107/S010876810503212X","","","0.71073","MoKα","","0.1108","0.0605","","","0.1236","0.1466","","","","","","1.236","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2100329","14.9126","0.0005","14.9126","0.0005","8.4052","0.0002","90","","90","","90","","1869.2","0.1","150","2","150","2","","","","","","","","5","P 4/n :2","-P 4a","85","","","","- Br H4 Na9 O20 S4 -","- Br H4 Na9 O20 S4 -","- Br4 H16 Na36 O80 S16 -","4","0.5","DE5022","Pritchard, Robin Gavin; Begum, Zubeda; Lau, Yuf Fai; Austin, Jonothan","Structures of Na~9~[SO~4~]~4~<i>X</i>·2H~2~O~2~, where <i>X</i> = Cl or Br, in which the halide anions orchestrate extended orientation sequences of H~2~O~2~ solvate molecules","Acta Crystallographica Section B","2005","61","6","663","668","10.1107/S010876810503212X","","","0.71073","MoKα","","0.0634","0.0396","","","0.0836","0.0927","","","","","","1.066","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2100332","18.0971","0.0016","18.0971","0.0016","2.9916","0.0019","90","","90","","90","","979.8","0.6","298","","298","","","","","","","","","5","I 4/m","-I 4","87","","","","- Al0.21 Ga1.93 K0.152 O7 Ti1.86 -","- Al0.21 Ga1.93 K0.1515 O7 Ti1.86 -","- Al1.68 Ga15.44 K1.212 O56 Ti14.88 -","8","0.5","LC5028","Michiue, Yuichi; Yoshikado, Shinzo","X-ray diffraction study for one-dimensional ionic conductors K~<i>x~</i>(Ga~1{-~<i>y</i>}Al~y~)~2+<i>x~</i>Ti~2{-~<i>x</i>}O~7~ (<i>x</i> ≃0.14, <i>y</i> ≃0.10, 0.23, 0.39)","Acta Crystallographica Section B","2005","61","6","608","615","10.1107/S0108768105031034","","","0.71069","MoKα","","0.0434","0.0308","","","0.0486","0.0506","","","","","","1.1","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2100333","18.0606","0.0011","18.0606","0.0011","2.9839","0.0013","90","","90","","90","","973.3","0.4","298","","","","","","","","","","","5","I 4/m","-I 4","87","","","","- Al0.49 Ga1.65 K0.155 O7 Ti1.86 -","- Al0.4896 Ga1.6504 K0.155 O7 Ti1.86 -","- Al3.9168 Ga13.2032 K1.24 O56 Ti14.88 -","8","0.5","LC5028","Michiue, Yuichi; Yoshikado, Shinzo","X-ray diffraction study for one-dimensional ionic conductors K~<i>x~</i>(Ga~1{-~<i>y</i>}Al~y~)~2+<i>x~</i>Ti~2{-~<i>x</i>}O~7~ (<i>x</i> ≃0.14, <i>y</i> ≃0.10, 0.23, 0.39)","Acta Crystallographica Section B","2005","61","6","608","615","10.1107/S0108768105031034","","","0.71069","MoKα","","0.0436","0.0324","","","0.0531","0.0548","","","","","","1.17","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2100334","18.0088","0.0012","18.0088","0.0012","2.9759","0.0014","90","","90","","90","","965.1","0.5","298","","298","","","","","","","","","5","I 4/m","-I 4","87","","","","- Al0.84 Ga1.3 K0.157 O7 Ti1.86 -","- Al0.836 Ga1.2969 K0.157 O7 Ti1.857 -","- Al6.688 Ga10.3752 K1.256 O56 Ti14.856 -","8","0.5","LC5028","Michiue, Yuichi; Yoshikado, Shinzo","X-ray diffraction study for one-dimensional ionic conductors K~<i>x~</i>(Ga~1{-~<i>y</i>}Al~y~)~2+<i>x~</i>Ti~2{-~<i>x</i>}O~7~ (<i>x</i> ≃0.14, <i>y</i> ≃0.10, 0.23, 0.39)","Acta Crystallographica Section B","2005","61","6","608","615","10.1107/S0108768105031034","","","0.71069","MoKα","","0.0857","0.0434","","","0.0665","0.0715","","","","","","0.99","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2100335","13.7761","0.0001","13.7761","0.0001","41.5456","0.0006","90","","90","","120","","6828.23","0.12","183","2","183","2","","","","","","","","2","R -3 :H","-R 3","148","deca-dodecasil","","","- O2 Si -","- O2 Si -","- O240 Si120 -","120","6.66667","","","","Acta Crystallographica, Section B","2005","61","","627","634","","","","","","","","","","","","","","","","","","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2100339","5.0741","0.001","9.7594","0.001","13.305","0.002","90","","90","","90","","658.87","0.18","293","2","293","2","","","","","","","","3","P b c a","-P 2ac 2ab","61","cyclopropylamine","","","- C3 H7 N -","- C3 H7 N -","- C24 H56 N8 -","8","1","WS5029","Lozano-Casal, Patricia; Allan, David R.; Parsons, Simon","Pressure-induced polymorphism in cyclopropylamine","Acta Crystallographica Section B","2005","61","6","717","723","10.1107/S0108768105026327","","","0.71073","MoKα","","0.0479","0.0417","","","0.0896","0.0956","","","","","","1.176","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2100340","16.36","0.003","16.219","0.003","10.942","0.002","90","","90.96","0.03","90","","2903","0.9","173","2","173","2","","","","","","","","3","C 1 2/c 1","-C 2yc","15","pinacol","2,3-dimethyl-2,3-butanediol","","- C6 H14 O2 -","- C6 H14 O2 -","- C96 H224 O32 -","16","2","WS5034","Hao, Xiang; Parkin, Sean; Brock, Carolyn Pratt","The unusual phases of anhydrous and hydrated pinacol","Acta Crystallographica Section B","2005","61","6","689","699","10.1107/S0108768105031356","","","0.71073","MoKα","","0.0882","0.0483","","","0.1105","0.1275","","","","","","1.072","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2100341","16.333","0.003","16.145","0.003","10.916","0.002","90","","90.92","0.03","90","","2878.1","0.9","90","0.2","90","0.2","","","","","","","","3","C 1 2/c 1","-C 2yc","15","pinacol","2,3-dimethyl-2,3-butanediol","","- C6 H14 O2 -","- C6 H14 O2 -","- C96 H224 O32 -","16","2","WS5034","Hao, Xiang; Parkin, Sean; Brock, Carolyn Pratt","The unusual phases of anhydrous and hydrated pinacol","Acta Crystallographica Section B","2005","61","6","689","699","10.1107/S0108768105031356","","","0.71073","MoKα","","0.0582","0.0399","","","0.0976","0.1066","","","","","","1.044","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2100342","10.582","0.002","7.3637","0.0015","10.587","0.002","90","","92.13","0.03","90","","824.4","0.3","90","0.2","90","0.2","","","","","","","","3","P 1 2/n 1","-P 2yac","13","pinacol monohydrate","2,3-dimethyl-2,3-butanediol monohydrate","","- C6 H16 O3 -","- C6 H16 O3 -","- C24 H64 O12 -","4","1","WS5034","Hao, Xiang; Parkin, Sean; Brock, Carolyn Pratt","The unusual phases of anhydrous and hydrated pinacol","Acta Crystallographica Section B","2005","61","6","689","699","10.1107/S0108768105031356","","","0.71073","MoKα","","0.0796","0.0528","","","0.1096","0.1226","","","","","","1.047","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2100343","6.308","0.002","6.321","0.002","15.759","0.003","90","","90","","90","","628.4","0.3","90","0.2","90","0.2","","","","","","","","3","P n n m","-P 2 2n","58","pinacol hexahydrate","2,3-dimethyl-2,3-butanediol hexahydrate","","- C6 H26 O8 -","- C6 H26 O8 -","- C12 H52 O16 -","2","0.25","WS5034","Hao, Xiang; Parkin, Sean; Brock, Carolyn Pratt","The unusual phases of anhydrous and hydrated pinacol","Acta Crystallographica Section B","2005","61","6","689","699","10.1107/S0108768105031356","","","0.71073","MoKα","","0.0524","0.0363","","","0.0859","0.0941","","","","","","1.033","","","","has coordinates,has disorder,has Fobs","176768","2020-10-21","18:00:00",""
"2100344","14.696","0.002","14.696","0.002","13.686","0.003","90","","90","","120","","2559.8","0.7","173","2","173","2","","","","","","","","3","P 65 2 2","P 65 2 (0 0 1)","179","pinacol hemihydrate","2,3-dimethyl-2,3-butanediol hemihydrate","","- C6 H15 O2.5 -","- C6 H14 O2.5 -","- C72 H168 O30 -","12","1","WS5034","Hao, Xiang; Parkin, Sean; Brock, Carolyn Pratt","The unusual phases of anhydrous and hydrated pinacol","Acta Crystallographica Section B","2005","61","6","689","699","10.1107/S0108768105031356","","","0.71073","MoKα","","0.0927","0.0715","","","0.1948","0.2144","","","","","","1.055","","","","has coordinates,has Fobs","176435","2020-10-21","18:00:00",""
"2100345","7.785","0.002","6.43","0.03","6.254","0.003","90","","90","0.02","90","","313.1","1.5","293","2","293","2","","","","","","","","4","P m n 21","P 2ac -2","31","trimethylsilyl chloride","chlorotrimethylsilane","","- C3 H9 Cl Si -","- C3 H9 Cl Si -","- C6 H18 Cl2 Si2 -","2","0.5","AV5043","Roman Gajda; Kamil F. Dziubek; Andrzej Katrusiak","Absence of halogen···halogen interactions in chlorotrimethylsilane polymorphs","Acta Crystallographica Section B","2006","62","1","86","93","10.1107/S0108768105037766","","","0.71073","MoKα","","0.0423","0.0324","","","0.0779","0.0831","","","","","","1.011","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2100346","7.768","0.002","6.42","0.02","6.233","0.002","90","","90","","90","","310.8","1","293","2","293","2","","","","","","","","4","P m n 21","P 2ac -2","31","trimethylsilyl chloride","chlorotrimethylsilane","","- C3 H9 Cl Si -","- C3 H9 Cl Si -","- C6 H18 Cl2 Si2 -","2","0.5","AV5043","Roman Gajda; Kamil F. Dziubek; Andrzej Katrusiak","Absence of halogen···halogen interactions in chlorotrimethylsilane polymorphs","Acta Crystallographica Section B","2006","62","1","86","93","10.1107/S0108768105037766","","","0.71073","MoKα","","0.0346","0.0319","","","0.0807","0.0821","","","","","","1.218","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2100347","7.668","0.002","6.34","0.02","6.159","0.002","90","","90","0.02","90","","299.4","1","293","2","293","2","","","","","","","","4","P m n 21","P 2ac -2","31","trimethylsilyl chloride","chlorotrimethylsilane","","- C3 H9 Cl Si -","- C3 H9 Cl Si -","- C6 H18 Cl2 Si2 -","2","0.5","AV5043","Roman Gajda; Kamil F. Dziubek; Andrzej Katrusiak","Absence of halogen···halogen interactions in chlorotrimethylsilane polymorphs","Acta Crystallographica Section B","2006","62","1","86","93","10.1107/S0108768105037766","","","0.71073","MoKα","","0.0407","0.0391","","","0.0912","0.0922","","","","","","1.272","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2100348","7.287","0.006","9.2","0.02","6.688","0.009","90","","90","","90","","448.4","1.2","296","2","296","2","","","","","","","","2","P b c a","-P 2ac 2ab","61","benzene","benzene","","- C6 H6 -","- C6 H6 -","- C24 H24 -","4","0.5","AV5045","Budzianowski, Armand; Katrusiak, Andrzej","Pressure-frozen benzene I revisited","Acta Crystallographica Section B","2006","62","1","94","101","10.1107/S010876810503747X","","","0.71073","MoKα","","0.2023","0.053","","","0.1097","0.1355","","","","","","1.03","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2100349","7.221","0.004","9.05","0.02","6.59","0.005","90","","90","","90","","430.7","1","296","2","296","2","","","","","","","","2","P b c a","-P 2ac 2ab","61","benzene","benzene","","- C6 H6 -","- C6 H6 -","- C24 H24 -","4","0.5","AV5045","Budzianowski, Armand; Katrusiak, Andrzej","Pressure-frozen benzene I revisited","Acta Crystallographica Section B","2006","62","1","94","101","10.1107/S010876810503747X","","","0.71073","MoKα","","0.1754","0.1418","","","0.2351","0.2476","","","","","","1.013","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2100350","7.243","0.003","9.31","0.017","6.756","0.003","90","","90","","90","","455.6","0.9","296","2","296","2","","","","","","","","2","P b c a","-P 2ac 2ab","61","benzene","benzene","","- C6 H6 -","- C6 H6 -","- C24 H24 -","4","0.5","AV5045","Budzianowski, Armand; Katrusiak, Andrzej","Pressure-frozen benzene I revisited","Acta Crystallographica Section B","2006","62","1","94","101","10.1107/S010876810503747X","","","0.71073","MoKα","","0.1316","0.1316","","","0.2949","0.2949","","","","","","1.295","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2100351","11.757","0.0011","29.752","0.002","6.5547","0.0005","90","","90","","90","","2292.8","0.3","293","2","293","2","","","","","","","","4","P 21 21 21","P 2ac 2ab","19","","","","- C27 H33 N O3 -","- C27 H33 N O3 -","- C108 H132 N4 O12 -","4","1","BK5019","Turowska-Tyrk, Ilona; Trzop, Elżbieta; Scheffer, John R.; Chen, Shuang","Monitoring structural transformations in crystals. 8. Monitoring molecules and a reaction center during a solid-state Yang photocyclization","Acta Crystallographica Section B","2006","62","1","128","134","10.1107/S0108768105034014","","","0.71073","MoKα","","0.0782","0.0641","","","0.1304","0.1381","","","","","","1.082","","","","has coordinates,has disorder","176768","2020-10-21","18:00:00",""
"2100352","11.7903","0.0011","29.728","0.002","6.5519","0.0005","90","","90","","90","","2296.5","0.3","293","2","293","2","","","","","","","","4","P 21 21 21","P 2ac 2ab","19","","","","- C27 H33 N O3 -","- C27 H33 N O3 -","- C108 H132 N4 O12 -","4","1","BK5019","Turowska-Tyrk, Ilona; Trzop, Elżbieta; Scheffer, John R.; Chen, Shuang","Monitoring structural transformations in crystals. 8. Monitoring molecules and a reaction center during a solid-state Yang photocyclization","Acta Crystallographica Section B","2006","62","1","128","134","10.1107/S0108768105034014","","","0.71073","MoKα","","0.0857","0.0705","","","0.1413","0.15","","","","","","1.047","","","","has coordinates,has disorder","176768","2020-10-21","18:00:00",""
"2100353","11.847","0.0013","29.649","0.003","6.5443","0.0006","90","","90","","90","","2298.7","0.4","293","2","293","2","","","","","","","","4","P 21 21 21","P 2ac 2ab","19","","","","- C27 H33 N O3 -","- C27 H33 N O3 -","- C108 H132 N4 O12 -","4","1","BK5019","Turowska-Tyrk, Ilona; Trzop, Elżbieta; Scheffer, John R.; Chen, Shuang","Monitoring structural transformations in crystals. 8. Monitoring molecules and a reaction center during a solid-state Yang photocyclization","Acta Crystallographica Section B","2006","62","1","128","134","10.1107/S0108768105034014","","","0.71073","MoKα","","0.1038","0.0833","","","0.1922","0.2082","","","","","","1.082","","","","has coordinates,has disorder","176768","2020-10-21","18:00:00",""
"2100354","11.8971","0.0015","29.579","0.003","6.535","0.0007","90","","90","","90","","2299.7","0.4","293","2","293","2","","","","","","","","4","P 21 21 21","P 2ac 2ab","19","","","","- C27 H33 N O3 -","- C27 H33 N O3 -","- C108 H132 N4 O12 -","4","1","BK5019","Turowska-Tyrk, Ilona; Trzop, Elżbieta; Scheffer, John R.; Chen, Shuang","Monitoring structural transformations in crystals. 8. Monitoring molecules and a reaction center during a solid-state Yang photocyclization","Acta Crystallographica Section B","2006","62","1","128","134","10.1107/S0108768105034014","","","0.71073","MoKα","","0.109","0.0848","","","0.197","0.2179","","","","","","1.063","","","","has coordinates,has disorder","176768","2020-10-21","18:00:00",""
"2100355","11.9628","0.0018","29.503","0.004","6.5269","0.0008","90","","90","","90","","2303.6","0.5","293","2","293","2","","","","","","","","4","P 21 21 21","P 2ac 2ab","19","","","","- C27 H33 N O3 -","- C27 H33 N O3 -","- C108 H132 N4 O12 -","4","1","BK5019","Turowska-Tyrk, Ilona; Trzop, Elżbieta; Scheffer, John R.; Chen, Shuang","Monitoring structural transformations in crystals. 8. Monitoring molecules and a reaction center during a solid-state Yang photocyclization","Acta Crystallographica Section B","2006","62","1","128","134","10.1107/S0108768105034014","","","0.71073","MoKα","","0.1213","0.0976","","","0.2353","0.2562","","","","","","1.084","","","","has coordinates,has disorder","176768","2020-10-21","18:00:00",""
"2100356","12.053","0.002","29.385","0.006","6.5093","0.001","90","","90","","90","","2305.4","0.7","293","2","293","2","","","","","","","","4","P 21 21 21","P 2ac 2ab","19","","","","- C27 H33 N O3 -","- C27 H33 N O3 -","- C108 H132 N4 O12 -","4","1","BK5019","Turowska-Tyrk, Ilona; Trzop, Elżbieta; Scheffer, John R.; Chen, Shuang","Monitoring structural transformations in crystals. 8. Monitoring molecules and a reaction center during a solid-state Yang photocyclization","Acta Crystallographica Section B","2006","62","1","128","134","10.1107/S0108768105034014","","","0.71073","MoKα","","0.1466","0.1193","","","0.2922","0.3185","","","","","","1.14","","","","has coordinates,has disorder","176768","2020-10-21","18:00:00",""
"2100357","12.14","0.003","29.258","0.006","6.4918","0.0011","90","","90","","90","","2305.8","0.8","293","2","293","2","","","","","","","","4","P 21 21 21","P 2ac 2ab","19","","","","- C27 H33 N O3 -","- C27 H33 N O3 -","- C108 H132 N4 O12 -","4","1","BK5019","Turowska-Tyrk, Ilona; Trzop, Elżbieta; Scheffer, John R.; Chen, Shuang","Monitoring structural transformations in crystals. 8. Monitoring molecules and a reaction center during a solid-state Yang photocyclization","Acta Crystallographica Section B","2006","62","1","128","134","10.1107/S0108768105034014","","","0.71073","MoKα","","0.1387","0.1126","","","0.2721","0.2971","","","","","","1.138","","","","has coordinates,has disorder","176768","2020-10-21","18:00:00",""
"2100358","12.364","0.003","28.956","0.006","6.4582","0.0011","90","","90","","90","","2312.1","0.8","293","2","293","2","","","","","","","","4","P 21 21 21","P 2ac 2ab","19","","","","- C27 H33 N O3 -","- C27 H33 N O3 -","- C108 H132 N4 O12 -","4","1","BK5019","Turowska-Tyrk, Ilona; Trzop, Elżbieta; Scheffer, John R.; Chen, Shuang","Monitoring structural transformations in crystals. 8. Monitoring molecules and a reaction center during a solid-state Yang photocyclization","Acta Crystallographica Section B","2006","62","1","128","134","10.1107/S0108768105034014","","","0.71073","MoKα","","0.1107","0.088","","","0.2096","0.2295","","","","","","1.107","","","","has coordinates,has disorder","176768","2020-10-21","18:00:00",""
"2100359","12.4079","0.0016","28.861","0.003","6.4428","0.0007","90","","90","","90","","2307.2","0.5","293","2","293","2","","","","","","","","4","P 21 21 21","P 2ac 2ab","19","","","","- C27 H33 N O3 -","- C27 H33 N O3 -","- C108 H132 N4 O12 -","4","1","BK5019","Turowska-Tyrk, Ilona; Trzop, Elżbieta; Scheffer, John R.; Chen, Shuang","Monitoring structural transformations in crystals. 8. Monitoring molecules and a reaction center during a solid-state Yang photocyclization","Acta Crystallographica Section B","2006","62","1","128","134","10.1107/S0108768105034014","","","0.71073","MoKα","","0.0993","0.0815","","","0.1903","0.2054","","","","","","1.088","","","","has coordinates,has disorder","176768","2020-10-21","18:00:00",""
"2100360","12.4288","0.0013","28.809","0.003","6.4326","0.0006","90","","90","","90","","2303.3","0.4","293","2","293","2","","","","","","","","4","P 21 21 21","P 2ac 2ab","19","","","","- C27 H33 N O3 -","- C27 H33 N O3 -","- C108 H132 N4 O12 -","4","1","BK5019","Turowska-Tyrk, Ilona; Trzop, Elżbieta; Scheffer, John R.; Chen, Shuang","Monitoring structural transformations in crystals. 8. Monitoring molecules and a reaction center during a solid-state Yang photocyclization","Acta Crystallographica Section B","2006","62","1","128","134","10.1107/S0108768105034014","","","0.71073","MoKα","","0.0978","0.0779","","","0.1807","0.198","","","","","","1.055","","","","has coordinates,has disorder","176768","2020-10-21","18:00:00",""
"2100361","12.4407","0.0012","28.779","0.002","6.4272","0.0006","90","","90","","90","","2301.1","0.3","293","2","293","2","","","","","","","","4","P 21 21 21","P 2ac 2ab","19","","","","- C27 H33 N O3 -","- C27 H33 N O3 -","- C108 H132 N4 O12 -","4","1","BK5019","Turowska-Tyrk, Ilona; Trzop, Elżbieta; Scheffer, John R.; Chen, Shuang","Monitoring structural transformations in crystals. 8. Monitoring molecules and a reaction center during a solid-state Yang photocyclization","Acta Crystallographica Section B","2006","62","1","128","134","10.1107/S0108768105034014","","","0.71073","MoKα","","0.0934","0.077","","","0.1831","0.1979","","","","","","1.057","","","","has coordinates,has disorder","176768","2020-10-21","18:00:00",""
"2100362","12.4509","0.0011","28.753","0.002","6.4239","0.0005","90","","90","","90","","2299.8","0.3","293","2","293","2","","","","","","","","4","P 21 21 21","P 2ac 2ab","19","","","","- C27 H33 N O3 -","- C27 H33 N O3 -","- C108 H132 N4 O12 -","4","1","BK5019","","","Acta Crystallographica, Section B","2006","62","1","128","134","10.1107/S0108768105034014","","","0.71073","MoKα","","0.0911","0.0747","","","0.1819","0.1961","","","","","","1.069","","","","has coordinates,has disorder","130149","2020-10-21","18:00:00",""
"2100363","12.4537","0.001","28.749","0.002","6.424","0.0005","90","","90","","90","","2300","0.3","293","2","293","2","","","","","","","","4","P 21 21 21","P 2ac 2ab","19","","","","- C27 H33 N O3 -","- C27 H33 N O3 -","- C108 H132 N4 O12 -","4","1","BK5019","","","Acta Crystallographica, Section B","2006","62","1","128","134","10.1107/S0108768105034014","","","0.71073","MoKα","","0.097","0.0793","","","0.1856","0.2008","","","","","","1.072","","","","has coordinates,has disorder","201972","2020-10-21","18:00:00",""
"2100364","7.67637","0.00012","7.64297","0.00012","7.71137","0.00012","90","","90.042","0.002","90","","452.428","0.012","","","","","","","","","","","","4","C 1 2/m 1","-C 2y","12","","","","- Al0.1 Nd0.7 O3 Ti0.9 -","- Al0.1 Nd0.7 O3 Ti0.9 -","- Al0.8 Nd5.6 O24 Ti7.2 -","8","1","BK5024","Zhang, Zhaoming; Howard, Christopher J.; Knight, Kevin S.; Lumpkin, Gregory R.","Structures of the cation-deficient perovskite Nd~0.7~Ti~0.9~Al~0.1~O~3~ from high-resolution neutron powder diffraction in combination with group-theoretical analysis","Acta Crystallographica Section B","2006","62","1","60","67","10.1107/S0108768105041066","","","","","","","","","","","","","","","","","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2100365","7.71021","0.00011","7.69428","0.00011","7.74755","0.0001","90","","90","","90","","459.62","0.011","","","","","","","","","","","","4","C m m m","-C 2 2","65","","","","- Al0.1 Nd0.7 O3 Ti0.9 -","- Al0.1 Nd0.7 O3 Ti0.9 -","- Al0.8 Nd5.6 O24 Ti7.2 -","8","0.5","BK5024","Zhang, Zhaoming; Howard, Christopher J.; Knight, Kevin S.; Lumpkin, Gregory R.","Structures of the cation-deficient perovskite Nd~0.7~Ti~0.9~Al~0.1~O~3~ from high-resolution neutron powder diffraction in combination with group-theoretical analysis","Acta Crystallographica Section B","2006","62","1","60","67","10.1107/S0108768105041066","","","","","","","","","","","","","","","","","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2100366","7.3325","0.0018","8.999","0.002","12.221","0.003","78.65","0.01","74.39","0.01","74.23","0.01","740.7","0.3","174","2","174","2","","","","","","","","5","P -1","-P 1","2","Chloroxynil","3,5-dichloro-4-hydroxybenzonitrile","","- C7 H3 Cl2 N O -","- C7 H3 Cl2 N O -","- C28 H12 Cl8 N4 O4 -","4","2","DE5020","Britton, Doyle","3,5-Dihalo-4-hydroxybenzonitriles: isostructures, polymorphs and solvates","Acta Crystallographica Section B","2006","62","1","109","117","10.1107/S0108768105038267","","","0.71073","MoKα","","0.071","0.04","","","0.084","0.095","","","","","","1.05","","","","has coordinates,has Fobs","287988","2023-12-04","14:07:34",""
"2100367","7.42","0.002","8.386","0.002","8.808","0.002","73.82","0.01","66.99","0.01","79.04","0.01","482.4","0.2","174","2","174","2","","","","","","","","5","P -1","-P 1","2","","3,5-dichloro-4-hydroxybenzonitrile / 1/2 benzene","","- C10 H6 Cl2 N O -","- C10 H6 Cl2 N O -","- C20 H12 Cl4 N2 O2 -","2","1","DE5020","Britton, Doyle","3,5-Dihalo-4-hydroxybenzonitriles: isostructures, polymorphs and solvates","Acta Crystallographica Section B","2006","62","1","109","117","10.1107/S0108768105038267","","","0.71073","MoKα","","0.026","0.025","","","0.074","0.075","","","","","","1.08","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2100368","4.5522","0.0011","15.067","0.004","13.636","0.003","90","","98","0.01","90","","926.2","0.4","174","2","174","2","","","","","","","","5","P 1 21/n 1","-P 2yn","14","","3,5-dichloro-4-hydroxybenzonitrile / 1/4 p-xylene","","- C9 H5.5 Cl2 N O -","- C9 H5.5 Cl2 N O -","- C36 H22 Cl8 N4 O4 -","4","1","DE5020","Britton, Doyle","3,5-Dihalo-4-hydroxybenzonitriles: isostructures, polymorphs and solvates","Acta Crystallographica Section B","2006","62","1","109","117","10.1107/S0108768105038267","","","0.71073","MoKα","","0.07","0.048","","","0.075","0.079","","","","","","1.22","","","","has coordinates,has disorder,has Fobs","176768","2020-10-21","18:00:00",""
"2100369","8.244","0.002","9.12","0.002","11.687","0.003","95.6","0.01","108.55","0.01","106.13","0.01","783.4","0.3","174","2","174","2","","","","","","","","5","P -1","-P 1","2","Bromoxynil","3,5-dibromo-4-hydroxybenzonitrile - polymorph A","","- C7 H3 Br2 N O -","- C7 H3 Br2 N O -","- C28 H12 Br8 N4 O4 -","4","2","DE5020","Britton, Doyle","3,5-Dihalo-4-hydroxybenzonitriles: isostructures, polymorphs and solvates","Acta Crystallographica Section B","2006","62","1","109","117","10.1107/S0108768105038267","","","0.71073","MoKα","","0.046","0.035","","","0.076","0.079","","","","","","1.09","","","","has coordinates,has Fobs","287988","2023-12-04","14:07:37",""
"2100370","3.9684","0.001","12.669","0.003","16.047","0.004","79.68","0.01","83.71","0.01","83.06","0.01","784.7","0.3","174","2","174","2","","","","","","","","5","P -1","-P 1","2","Bromoxynil","3,5-dibromo-4-hydroxybenzonitrile","","- C7 H3 Br2 N O -","- C7 H3 Br2 N O -","- C28 H12 Br8 N4 O4 -","4","2","DE5020","Britton, Doyle","3,5-Dihalo-4-hydroxybenzonitriles: isostructures, polymorphs and solvates","Acta Crystallographica Section B","2006","62","1","109","117","10.1107/S0108768105038267","","","0.71073","MoKα","","0.057","0.047","","","0.117","0.12","","","","","","1.09","","","","has coordinates","287988","2023-12-04","14:07:37",""
"2100371","8.648","0.002","9.393","0.002","12.12","0.002","97.32","0.01","109.86","0.01","105.59","0.01","865.5","0.3","174","2","174","2","","","","","","","","5","P -1","-P 1","2","Iodoxynil","3,5-diiodo-4-hydroxybenzonitrile / polymorph A","","- C7 H3 I2 N O -","- C7 H3 I2 N O -","- C28 H12 I8 N4 O4 -","4","2","DE5020","Britton, Doyle","3,5-Dihalo-4-hydroxybenzonitriles: isostructures, polymorphs and solvates","Acta Crystallographica Section B","2006","62","1","109","117","10.1107/S0108768105038267","","","0.71073","MoKα","","0.073","0.05","","","0.093","0.099","","","","","","1.14","","","","has coordinates,has disorder","176768","2020-10-21","18:00:00",""
"2100372","15.657","0.004","14.32","0.004","7.724","0.002","90","","91.9","0.01","90","","1730.8","0.8","173","2","173","2","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","Iodoxynil","3,5-diiodo-4-hydroxybenzonitrile / polymorph C","","- C7 H3 I2 N O -","- C7 H3 I2 N O -","- C56 H24 I16 N8 O8 -","8","2","DE5020","Britton, Doyle","3,5-Dihalo-4-hydroxybenzonitriles: isostructures, polymorphs and solvates","Acta Crystallographica Section B","2006","62","1","109","117","10.1107/S0108768105038267","","","0.71073","MoKα","","0.024","0.02","","","0.044","0.046","","","","","","1.04","","","","has coordinates,has Fobs","201972","2020-10-21","18:00:00",""
"2100373","32.3","","32.3","","12.4","","90","","90","","120","","11203.6","","","","293","2","","","","","","","","2","P 63/m m c","-P_6c_2c","","","","","- Al596 Cr156 -","- Al24.8333 Cr6.5 -","- Al596 Cr156 -","24","1","DR5007","Zhang, H.; He, Z.B.; Oleynikov, P.; Zou, X. D.; Hovmöller, S.; Kuo, K. H.","Structure model for the τ(μ) phase in Al‒Cr‒Si alloys deduced from the λ phase by the strong-reflections approach","Acta Crystallographica Section B","2006","62","1","16","25","10.1107/S0108768105035779","","","0.037","Electrons","","","","","","","","","","","","","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2100374","8.9243","0.0018","10.72","0.002","14.295","0.003","91.41","0.03","100.75","0.03","108.85","0.03","1266.2","0.5","115","2","115","2","","","","","","","","5","P -1","-P 1","2","Kinetin ortophospate acid","","","- C10 H12 N5 O5 P -","- C10 H12 N5 O5 P -","- C40 H48 N20 O20 P4 -","4","2","GP5001","Ślósarek, G.; Kozak, M.; Gierszewski, J.; Pietraszko, A.","Structure of <i>N</i>^6^-furfurylaminopurine (kinetin) dihydrogenphosphate","Acta Crystallographica Section B","2006","62","1","102","108","10.1107/S010876810502673X","","","0.71073","MoKα","","0.058","0.0434","","","0.1072","0.119","","","","","","1.22","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2100375","4.4923","0.0009","10.736","0.002","14.455","0.003","91","0.03","100.92","0.03","108.47","0.03","647","0.3","293","2","293","2","","","","","","","","5","P -1","-P 1","2","KINETINE ORTOPHOSPHATE ACID","","","- C10 H12 N5 O5 P -","- C10 H12 N5 O5 P -","- C20 H24 N10 O10 P2 -","2","1","GP5001","Ślósarek, G.; Kozak, M.; Gierszewski, J.; Pietraszko, A.","Structure of <i>N</i>^6^-furfurylaminopurine (kinetin) dihydrogenphosphate","Acta Crystallographica Section B","2006","62","1","102","108","10.1107/S010876810502673X","","","0.71073","MoKα","","0.0816","0.056","","","0.1222","0.1373","","","","","","1.212","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2100376","7.269","0.001","7.709","0.002","8.403","0.002","67.01","0.03","68.03","0.03","72","0.03","394.61","0.19","295","2","295","2","","","","","","","","5","P -1","-P 1","2","","2-oxo-2,3-dihydro-1H-imidazo[1,2-a]pyridinium bromide","","- C7 H7 Br N2 O -","- C7 H7 Br N2 O -","- C14 H14 Br2 N4 O2 -","2","1","GP5003","Plutecka, A.; Hoffmann, M.; Rychlewska, U.; Kucybała, Z.; Pączkowski, J.; Pyszka, I.","Relationship between structure and photoinitiating abilities of selected bromide salts of 2-oxo-2,3-dihydro-1<i>H</i>-imidazo[1,2-<i>a</i>]pyridine (IMP): influence of the solvent and the substitution in benzaldehyde on the course of its reaction with IMP","Acta Crystallographica Section B","2006","62","1","135","142","10.1107/S0108768105033884","","","0.71073","MoKα","","0.0239","0.0196","","","0.0487","0.0499","","","","","","1.02","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2100377","7.359","0.001","12.987","0.003","8.159","0.002","90","","105.95","0.03","90","","749.7","0.3","150","2","150","2","","","","","","","","5","P 1 21 1","P 2yb","4","","3-[Methoxy-(2-nitro-phenyl)-methyl]-2-oxo-3H-imidazo[1,2-a]pyridinium bromide","","- C15 H14 Br N3 O4 -","- C15 H14 Br N3 O4 -","- C30 H28 Br2 N6 O8 -","2","1","GP5003","Plutecka, A.; Hoffmann, M.; Rychlewska, U.; Kucybała, Z.; Pączkowski, J.; Pyszka, I.","Relationship between structure and photoinitiating abilities of selected bromide salts of 2-oxo-2,3-dihydro-1<i>H</i>-imidazo[1,2-<i>a</i>]pyridine (IMP): influence of the solvent and the substitution in benzaldehyde on the course of its reaction with IMP","Acta Crystallographica Section B","2006","62","1","135","142","10.1107/S0108768105033884","","","0.71073","MoKα","","0.0318","0.0278","","","0.0507","0.0518","","","","","","0.964","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2100378","8.851","0.002","10.014","0.002","15.895","0.003","90","","90","","90","","1408.8","0.5","295","2","295","2","","","","","","","","5","P 21 21 21","P 2ac 2ab","19","","3-(4-Methoxy-benzyliden)-2-oxo-2,3-dihydro-1H-imidazo[1,2-a] pyridinium bromide","","- C15 H13 Br N2 O2 -","- C15 H13 Br N2 O2 -","- C60 H52 Br4 N8 O8 -","4","1","GP5003","Plutecka, A.; Hoffmann, M.; Rychlewska, U.; Kucybała, Z.; Pączkowski, J.; Pyszka, I.","Relationship between structure and photoinitiating abilities of selected bromide salts of 2-oxo-2,3-dihydro-1<i>H</i>-imidazo[1,2-<i>a</i>]pyridine (IMP): influence of the solvent and the substitution in benzaldehyde on the course of its reaction with IMP","Acta Crystallographica Section B","2006","62","1","135","142","10.1107/S0108768105033884","","","0.71073","MoKα","","0.0584","0.0474","","","0.1095","0.117","","","","","","0.982","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2100379","7.2569","0.0017","7.4263","0.0018","9.593","0.002","90","","98.606","0.004","90","","511.2","0.2","293","2","293","2","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","1-formyl-3-thiosemicarbazide","1-formyl-3-thiosemicarbazide","","- C2 H5 N3 O S -","- C2 H5 N3 O S -","- C8 H20 N12 O4 S4 -","4","1","LC5030","Munshi, Parthapratim; Thakur, T. S.; Guru Row, T. N.; Desiraju, G. R.","Five varieties of hydrogen bond in 1-formyl-3-thiosemicarbazide: an electron density study","Acta Crystallographica Section B","2006","62","1","118","127","10.1107/S0108768105033689","","","0.71073","MoKα","","0.0302","0.0288","","","0.0752","0.0764","","","","","","1.075","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2100380","7.2339","0.0005","7.3703","0.0005","9.4771","0.0007","90","","98.426","0.001","90","","499.83","0.06","100","2","100","2","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","1-formyl-3-thiosemicarbazide","1-formyl-3-thiosemicarbazide","","- C2 H5 N3 O S -","- C2 H5 N3 O S -","- C8 H20 N12 O4 S4 -","4","1","LC5030","Munshi, Parthapratim; Thakur, T. S.; Guru Row, T. N.; Desiraju, G. R.","Five varieties of hydrogen bond in 1-formyl-3-thiosemicarbazide: an electron density study","Acta Crystallographica Section B","2006","62","1","118","127","10.1107/S0108768105033689","","","0.71073","MoKα","","0.0251","0.0245","","","0.0648","0.0653","","","","","","1.079","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2100381","7.2359","0.0003","7.3713","0.0003","9.4768","0.0004","90","","98.403","0.002","90","","500.05","0.04","90","2","90","2","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","1-Formyl-3-thiosemicarbazide","1-formyl-3-thiosemicarbazide","","- C2 H5 N3 O S -","- C2 H5 N3 O S -","- C8 H20 N12 O4 S4 -","4","1","LC5030","Munshi, Parthapratim; Thakur, T. S.; Guru Row, T. N.; Desiraju, G. R.","Five varieties of hydrogen bond in 1-formyl-3-thiosemicarbazide: an electron density study","Acta Crystallographica Section B","2006","62","1","118","127","10.1107/S0108768105033689","","","0.71073","MoKα","","0.0188","0.0142","","","","0.0146","","","","","","1.5596","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2100382","6.138","0.002","8.874","0.003","11.702","0.004","90","","103.05","0.03","90","","620.9","0.4","298","2","298","2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","para-nitrophenol","4-nitrophenol","","- C6 H5 N O3 -","- C6 H5 N O3 -","- C24 H20 N4 O12 -","4","1","NS0011","Wójcik, Grażyna; Mossakowska, Izabela","Polymorphs of <i>p</i>-nitrophenol as studied by variable-temperature X-ray diffraction and calorimetry: comparison with <i>m</i>-nitrophenol","Acta Crystallographica Section B","2006","62","1","143","152","10.1107/S010876810503418X","","","0.71073","MoKα","","0.0632","0.0465","","","0.1243","0.1383","","","","","","1.079","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2100383","6.136","0.001","8.8","0.001","11.481","0.003","90","","103.4","0.02","90","","603.1","0.2","120","2","120","2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","para-nitrophenol","4-nitrophenol","","- C6 H5 N O3 -","- C6 H5 N O3 -","- C24 H20 N4 O12 -","4","1","NS0011","Wójcik, Grażyna; Mossakowska, Izabela","Polymorphs of <i>p</i>-nitrophenol as studied by variable-temperature X-ray diffraction and calorimetry: comparison with <i>m</i>-nitrophenol","Acta Crystallographica Section B","2006","62","1","143","152","10.1107/S010876810503418X","","","0.71073","MoKα","","0.0377","0.0329","","","0.0914","0.0953","","","","","","1.076","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2100384","6.146","0.001","8.903","0.002","11.763","0.005","90","","103.09","0.03","90","","626.9","0.3","333","2","333","2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","para-nitrophenol","4-nitrophenol","","- C6 H5 N O3 -","- C6 H5 N O3 -","- C24 H20 N4 O12 -","4","1","NS0011","Wójcik, Grażyna; Mossakowska, Izabela","Polymorphs of <i>p</i>-nitrophenol as studied by variable-temperature X-ray diffraction and calorimetry: comparison with <i>m</i>-nitrophenol","Acta Crystallographica Section B","2006","62","1","143","152","10.1107/S010876810503418X","","","0.71073","MoKα","","0.0668","0.048","","","0.1452","0.1667","","","","","","1.088","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2100385","3.774","0.001","11.147","0.004","14.695","0.003","90","","92.6","0.02","90","","617.6","0.3","293","2","302","2","","","","","","","","4","P 1 21/n 1","-P 2yn","14","para-nitrophenol","4-nitrophenol","","- C6 H5 N O3 -","- C6 H5 N O3 -","- C24 H20 N4 O12 -","4","1","NS0011","Wójcik, Grażyna; Mossakowska, Izabela","Polymorphs of <i>p</i>-nitrophenol as studied by variable-temperature X-ray diffraction and calorimetry: comparison with <i>m</i>-nitrophenol","Acta Crystallographica Section B","2006","62","1","143","152","10.1107/S010876810503418X","","","0.71073","MoKα","","0.0976","0.0734","","","0.1865","0.2012","","","","","","1.188","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2100386","3.678","0.001","11.091","0.002","14.627","0.003","90","","92.75","0.03","90","","596","0.2","120","2","120","2","","","","","","","","4","P 1 21/n 1","-P 2yn","14","para-nitrophenol","4-nitrophenol","","- C6 H5 N O3 -","- C6 H5 N O3 -","- C24 H20 N4 O12 -","4","1","NS0011","Wójcik, Grażyna; Mossakowska, Izabela","Polymorphs of <i>p</i>-nitrophenol as studied by variable-temperature X-ray diffraction and calorimetry: comparison with <i>m</i>-nitrophenol","Acta Crystallographica Section B","2006","62","1","143","152","10.1107/S010876810503418X","","","0.71073","MoKα","","0.0426","0.0378","","","0.0994","0.1043","","","","","","1.049","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2100387","3.831","0.001","11.093","0.002","14.835","0.003","90","","93.45","0.03","90","","629.3","0.2","375","2","375","2","","","","","","","","4","P 1 21/n 1","-P 2yn","14","para-nitrophenol","4-nitrophenol","","- C6 H5 N O3 -","- C6 H5 N O3 -","- C24 H20 N4 O12 -","4","1","NS0011","Wójcik, Grażyna; Mossakowska, Izabela","Polymorphs of <i>p</i>-nitrophenol as studied by variable-temperature X-ray diffraction and calorimetry: comparison with <i>m</i>-nitrophenol","Acta Crystallographica Section B","2006","62","1","143","152","10.1107/S010876810503418X","","","0.71073","MoKα","","0.107","0.0776","","","0.2549","0.2937","","","","","","1.158","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2100388","3.58651","0.00008","3.58651","0.00008","5.16658","0.00015","90","","90","","90","","66.458","0.003","298","","298","","","","","","","","","3","P 42/n m c","P 4n 2n -1n","137","zirconium oxide","zirconium oxide","","- Hf0.006 O1.968 Zr0.994 -","- M O1.968 -","- M2 O3.936 -","2","","OG5013","Yashima, Masatomo; Tsunekawa, Shin","Crystal structures and the oxygen deficiency of tetragonal and monoclinic zirconium oxide nanoparticles","Acta Crystallographica, Section B","2006","62","1","161","164","10.1107/S0108768105030570","","","","monochromatizedsynchrotronX-ray1.20200","","","","","","","","","","1.3","","","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2100389","3.58651","0.00008","3.58651","0.00008","5.16658","0.00008","90","","90","","90","","66.46","","","","","","","","","","","","","2","P 42/n m c :1","P 4n 2n -1n","137","","","","?","- M2 O3.936 -","- M2 O3.936 -","","","OG5013","Yashima, Masatomo; Tsunekawa, Shin","Crystal structures and the oxygen deficiency of tetragonal and monoclinic zirconium oxide nanoparticles","Acta Crystallographica, Section B","2006","62","1","161","164","10.1107/S0108768105030570","","","","","","","","","","","","","","","","","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2100390","8.5992","0.0007","10.1263","0.0007","10.0412","0.0007","90","","98.364","0.004","90","","865.07","0.11","173","2","173","2","","","","","","","","5","P 1 21 1","P 2yb","4","N,N-di(benzyl-d~7~)-1-cyclohexenecarbothioamide","N,N-di(benzyl-d~7~)-1-cyclohexenecarbothioamide","","- C21 H9 D14 N S -","- C21 H23 N S -","- C42 H46 N2 S2 -","2","1","OG5014","Hosoya, Takaaki; Uekusa, Hidehiro; Ohashi, Yuji; Ohhara, Takashi; Tanaka, Ichiro; Niimura, Nobuo","Neutron diffraction analysis of deuterium transfer in chiral β-thiolactam formation in the crystalline state","Acta Crystallographica Section B","2006","62","1","153","160","10.1107/S0108768105038656","","","0.71073","MoKα","","0.0278","0.0272","","","0.0616","0.0619","","","","","","1.074","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2100391","8.7075","0.0005","10.2068","0.0006","10.0908","0.0009","90","","99.909","0.003","90","","883.45","0.11","173","2","173","2","","","","","","","","5","P 1 21 1","P 2yb","4","N,N-di(benzyl-d~7~)-1-cyclohexenecarbothioamide","N,N-di(benzyl-d~7~)-1-cyclohexenecarbothioamide & (3S)-2-benzyl-d~7~-3-phenyl-d~5~-2-azaspiro[3.5]nonane-3,5-d~2~-1-thione","","- C21 H9 D14 N S -","- C21 H23 N S -","- C42 H46 N2 S2 -","2","1","OG5014","Hosoya, Takaaki; Uekusa, Hidehiro; Ohashi, Yuji; Ohhara, Takashi; Tanaka, Ichiro; Niimura, Nobuo","Neutron diffraction analysis of deuterium transfer in chiral β-thiolactam formation in the crystalline state","Acta Crystallographica Section B","2006","62","1","153","160","10.1107/S0108768105038656","","","0.71073","MoKα","","0.0436","0.0427","","","0.1147","0.1158","","","","","","1.062","","","","has coordinates,has disorder","176768","2020-10-21","18:00:00",""
"2100392","8.9117","0.0011","10.5512","0.0017","10.3463","0.0013","90","","102.589","0.008","90","","949.5","0.2","293","2","293","2","","","","","","","","5","P 1 21 1","P 2yb","4","N,N-di(benzyl-d~7~)-1-cyclohexenecarbothioamide","N,N-di(benzyl-d~7~)-1-cyclohexenecarbothioamide & (3R,5R)-2-benzyl-d~7~-3-phenyl-d~5~-2-azaspiro[3.5]nonane-3,5-d~2~-1-thione","","- C21 H9 D14 N S -","- C21 H9 D14 N S -","- C42 H18 D28 N2 S2 -","2","1","OG5014","Hosoya, Takaaki; Uekusa, Hidehiro; Ohashi, Yuji; Ohhara, Takashi; Tanaka, Ichiro; Niimura, Nobuo","Neutron diffraction analysis of deuterium transfer in chiral β-thiolactam formation in the crystalline state","Acta Crystallographica Section B","2006","62","1","153","160","10.1107/S0108768105038656","","neutron","1.51","neutron","","0.0793","0.0792","","","0.1967","0.1967","","","","","","1.079","","","","has coordinates,has disorder","176768","2020-10-21","18:00:00",""
"2100393","6.56","0.001","23.057","0.005","6.978","0.001","90","","90.08","0.03","90","","1055.4","0.3","293","2","293","","","","","","","","","5","P 1 21/m 1","-P 2yb","11","RUB-30 as-synthesized","","","- H8.6 K2.6 Li9.4 O42.3 Si16 -","- K4.174 Li10.28 O39.84 Si16 -","- K4.174 Li10.28 O39.84 Si16 -","1","0.25","SN5028","Park, So-Hyun; Boysen, Hans; Parise, John B.","Structural disorder of a new zeolite-like lithosilicate, K~2.6~Li~5.4~[Li~4~Si~16~O~38~]·4.3H~2~O","Acta Crystallographica Section B","2006","62","1","42","51","10.1107/S0108768105038784","","","0.643","synchrotronX-ray(X3a1,NSLSatBNL)","","0.0965","0.092","","","0.2473","0.2544","","","","","","0.86","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2100394","15.5404","0.0006","15.5404","0.0006","14.8191","0.0011","90","","90","","90","","3578.9","0.3","293","2","293","2","","","","","","","","6","I -4 2 m","I -4 2","121","","","","- C48 H108 O20 P4 Re4 U -","- C48 H108 O20 P4 Re4 U -","- C96 H216 O40 P8 Re8 U2 -","2","0.125","WS5025","M. Helliwell; D. Collison; G. H. John; I. May; M. J. Sarsfield; C. A. Sharrad; A. D. Sutton","Temperature-resolved study of three [<i>M</i>(<i>M</i>'O~4~)~4~(TBPO)~4~] complexes (<i>MM</i>' = URe, ThRe, ThTc)","Acta Crystallographica Section B","2006","62","1","68","85","10.1107/S0108768105036931","","","0.71073","MoKα","","0.0447","0.0387","","","0.0955","0.0989","","","","","","1.088","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2100395","21.5289","0.0015","21.9148","0.0016","14.8288","0.0011","90","","90","","90","","6996.3","0.9","230","2","230","2","","","","","","","","6","C m c 21","C 2c -2","36","","","","- C48 H108 O20 P4 Re4 U -","- C48 H108 O20 P4 Re4 U -","- C192 H432 O80 P16 Re16 U4 -","4","0.5","WS5025","M. Helliwell; D. Collison; G. H. John; I. May; M. J. Sarsfield; C. A. Sharrad; A. D. Sutton","Temperature-resolved study of three [<i>M</i>(<i>M</i>'O~4~)~4~(TBPO)~4~] complexes (<i>MM</i>' = URe, ThRe, ThTc)","Acta Crystallographica Section B","2006","62","1","68","85","10.1107/S0108768105036931","","","0.71073","MoKα","","0.0302","0.0273","","","0.0655","0.0675","","","","","","1.12","","","","has coordinates,has disorder","176768","2020-10-21","18:00:00",""
"2100396","21.4344","0.0015","21.7929","0.0015","14.7782","0.001","90","","90","","90","","6903.2","0.8","165","2","165","2","","","","","","","","6","C m c 21","C 2c -2","36","","","","- C48 H108 O20 P4 Re4 U -","- C48 H108 O20 P4 Re4 U -","- C192 H432 O80 P16 Re16 U4 -","4","0.5","WS5025","M. Helliwell; D. Collison; G. H. John; I. May; M. J. Sarsfield; C. A. Sharrad; A. D. Sutton","Temperature-resolved study of three [<i>M</i>(<i>M</i>'O~4~)~4~(TBPO)~4~] complexes (<i>MM</i>' = URe, ThRe, ThTc)","Acta Crystallographica Section B","2006","62","1","68","85","10.1107/S0108768105036931","","","0.71073","MoKα","","0.0276","0.0252","","","0.0621","0.065","","","","","","1.111","","","","has coordinates,has disorder","176768","2020-10-21","18:00:00",""
"2100397","21.4","0.02","21.68","0.02","14.78","0.02","90","","90","0.03","90","","6857","13","100","2","100","2","","","","","","","","6","C 1 c 1","C -2yc","9","","","","- C48 H108 O20 P4 Re4 U -","- C48 H108 O20 P4 Re4 U -","- C192 H432 O80 P16 Re16 U4 -","4","1","WS5025","M. Helliwell; D. Collison; G. H. John; I. May; M. J. Sarsfield; C. A. Sharrad; A. D. Sutton","Temperature-resolved study of three [<i>M</i>(<i>M</i>'O~4~)~4~(TBPO)~4~] complexes (<i>MM</i>' = URe, ThRe, ThTc)","Acta Crystallographica Section B","2006","62","1","68","85","10.1107/S0108768105036931","","","0.71069","MoKα","","0.0328","0.0321","","","0.0794","0.0798","","","","","","1.047","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2100398","15.5577","0.0012","15.5577","0.0012","14.873","0.0017","90","","90","","90","","3599.9","0.6","293","2","293","2","","","","","","","","6","I -4 2 m","I -4 2","121","","","","- C48 H108 O20 P4 Re4 Th -","- C48 H112 O20 P4 Re4 Th -","- C96 H224 O40 P8 Re8 Th2 -","2","0.125","WS5025","M. Helliwell; D. Collison; G. H. John; I. May; M. J. Sarsfield; C. A. Sharrad; A. D. Sutton","Temperature-resolved study of three [<i>M</i>(<i>M</i>'O~4~)~4~(TBPO)~4~] complexes (<i>MM</i>' = URe, ThRe, ThTc)","Acta Crystallographica Section B","2006","62","1","68","85","10.1107/S0108768105036931","","","0.71073","MoKα","","0.0547","0.0442","","","0.1099","0.1166","","","","","","1.011","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2100399","21.721","0.003","21.738","0.003","14.8793","0.0019","90","","90","","90","","7025.6","1.6","230","2","230","2","","","","","","","","6","C m c 21","C 2c -2","36","","","","- C48 H108 O20 P4 Re4 Th -","- C48 H108 O20 P4 Re4 Th -","- C192 H432 O80 P16 Re16 Th4 -","4","0.5","WS5025","M. Helliwell; D. Collison; G. H. John; I. May; M. J. Sarsfield; C. A. Sharrad; A. D. Sutton","Temperature-resolved study of three [<i>M</i>(<i>M</i>'O~4~)~4~(TBPO)~4~] complexes (<i>MM</i>' = URe, ThRe, ThTc)","Acta Crystallographica Section B","2006","62","1","68","85","10.1107/S0108768105036931","","","0.71073","MoKα","","0.0398","0.0359","","","0.0745","0.0763","","","","","","1.066","","","","has coordinates,has disorder","176768","2020-10-21","18:00:00",""
"2100400","21.61","0.003","21.623","0.003","14.8324","0.0019","90","","90","","90","","6930.8","1.6","165","2","165","2","","","","","","","","6","C m c 21","C 2c -2","36","","","","- C48 H108 O20 P4 Re4 Th -","- C48 H108 O20 P4 Re4 Th -","- C192 H432 O80 P16 Re16 Th4 -","4","0.5","WS5025","M. Helliwell; D. Collison; G. H. John; I. May; M. J. Sarsfield; C. A. Sharrad; A. D. Sutton","Temperature-resolved study of three [<i>M</i>(<i>M</i>'O~4~)~4~(TBPO)~4~] complexes (<i>MM</i>' = URe, ThRe, ThTc)","Acta Crystallographica Section B","2006","62","1","68","85","10.1107/S0108768105036931","","","0.71073","MoKα","","0.026","0.0255","","","0.0535","0.0539","","","","","","1.06","","","","has coordinates,has disorder","176768","2020-10-21","18:00:00",""
"2100401","21.535","0.003","21.548","0.003","14.795","0.0019","90","","90","","90","","6865.4","1.6","100","2","100","2","","","","","","","","6","C m c 21","C 2c -2","36","","","","- C48 H108 O20 P4 Re4 Th -","- C48 H108 O20 P4 Re4 Th -","- C192 H432 O80 P16 Re16 Th4 -","4","0.5","WS5025","M. Helliwell; D. Collison; G. H. John; I. May; M. J. Sarsfield; C. A. Sharrad; A. D. Sutton","Temperature-resolved study of three [<i>M</i>(<i>M</i>'O~4~)~4~(TBPO)~4~] complexes (<i>MM</i>' = URe, ThRe, ThTc)","Acta Crystallographica Section B","2006","62","1","68","85","10.1107/S0108768105036931","","","0.71073","MoKα","","0.0268","0.0267","","","0.0593","0.0594","","","","","","1.161","","","","has coordinates,has disorder","176768","2020-10-21","18:00:00",""
"2100402","15.3423","0.001","15.3423","0.001","15.3423","0.001","90","","90","","90","","3611.4","0.4","293","2","293","2","","","","","","","","6","I -4 3 m","I -4 2 3","217","","","","- C48 H108 O20 P4 Tc4 Th -","- C48 H120 O19.92 P4 Tc4 Th -","- C96 H240 O39.84 P8 Tc8 Th2 -","2","0.0416667","WS5025","M. Helliwell; D. Collison; G. H. John; I. May; M. J. Sarsfield; C. A. Sharrad; A. D. Sutton","Temperature-resolved study of three [<i>M</i>(<i>M</i>'O~4~)~4~(TBPO)~4~] complexes (<i>MM</i>' = URe, ThRe, ThTc)","Acta Crystallographica Section B","2006","62","1","68","85","10.1107/S0108768105036931","","","0.71073","MoKα","","0.0424","0.0387","","","0.0996","0.1009","","","","","","1.015","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2100403","21.444","0.002","21.582","0.002","14.736","0.002","90","","90","","90","","6819.9","1.3","230","2","230","2","","","","","","","","6","C m c 21","C 2c -2","36","","","","- C48 H108 O20 P4 Tc4 Th -","- C48 H108 O20 P4 Tc4 Th -","- C192 H432 O80 P16 Tc16 Th4 -","4","0.5","WS5025","M. Helliwell; D. Collison; G. H. John; I. May; M. J. Sarsfield; C. A. Sharrad; A. D. Sutton","Temperature-resolved study of three [<i>M</i>(<i>M</i>'O~4~)~4~(TBPO)~4~] complexes (<i>MM</i>' = URe, ThRe, ThTc)","Acta Crystallographica Section B","2006","62","1","68","85","10.1107/S0108768105036931","","","0.71073","MoKα","","0.0456","0.0368","","","0.0846","0.0876","","","","","","0.967","","","","has coordinates,has disorder","176768","2020-10-21","18:00:00",""
"2100404","21.417","0.006","21.649","0.006","14.848","0.004","90","","90","","90","","6884","3","170","2","170","2","","","","","","","","6","P b c 21","P 2c -2b","29","","","","- C48 H108 O20 P4 Tc4 Th -","- C48 H108 O20 P4 Tc4 Th -","- C192 H432 O80 P16 Tc16 Th4 -","4","1","WS5025","M. Helliwell; D. Collison; G. H. John; I. May; M. J. Sarsfield; C. A. Sharrad; A. D. Sutton","Temperature-resolved study of three [<i>M</i>(<i>M</i>'O~4~)~4~(TBPO)~4~] complexes (<i>MM</i>' = URe, ThRe, ThTc)","Acta Crystallographica Section B","2006","62","1","68","85","10.1107/S0108768105036931","","","0.71073","MoKα","","0.0596","0.0502","","","0.1199","0.127","","","","","","1.077","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2100405","21.358","0.013","21.651","0.013","14.79","0.009","90","","90","","90","","6839","7","130","2","130","2","","","","","","","","6","P b c 21","P 2c -2b","29","","","","- C48 H108 O20 P4 Tc4 Th -","- C48 H108 O20 P4 Tc4 Th -","- C192 H432 O80 P16 Tc16 Th4 -","4","1","WS5025","M. Helliwell; D. Collison; G. H. John; I. May; M. J. Sarsfield; C. A. Sharrad; A. D. Sutton","Temperature-resolved study of three [<i>M</i>(<i>M</i>'O~4~)~4~(TBPO)~4~] complexes (<i>MM</i>' = URe, ThRe, ThTc)","Acta Crystallographica Section B","2006","62","1","68","85","10.1107/S0108768105036931","","","0.71073","MoKα","","0.0639","0.0527","","","0.1221","0.13","","","","","","1.046","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2100406","21.386","0.004","21.732","0.004","14.82","0.002","90","","90","","90","","6888","2","100","2","100","2","","","","","","","","6","P b c 21","P 2c -2b","29","","","","- C48 H108 O20 P4 Tc4 Th -","- C48 H108 O20 P4 Tc4 Th -","- C192 H432 O80 P16 Tc16 Th4 -","4","1","WS5025","M. Helliwell; D. Collison; G. H. John; I. May; M. J. Sarsfield; C. A. Sharrad; A. D. Sutton","Temperature-resolved study of three [<i>M</i>(<i>M</i>'O~4~)~4~(TBPO)~4~] complexes (<i>MM</i>' = URe, ThRe, ThTc)","Acta Crystallographica Section B","2006","62","1","68","85","10.1107/S0108768105036931","","","0.71073","MoKα","","0.0736","0.0623","","","0.1496","0.1607","","","","","","1.09","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2100407","10.347","0.004","10.347","0.004","10.347","0.004","90","0.04","90","0.04","90","0.04","1107.8","0.7","293","2","293","2","","","","","","","","5","P 21 3","P 2ac 2ab 3","198","","cerium oxonitridosilicate chloride","","- Ce4 Cl0.92 N6.92 O3.16 Si4 -","- Ce4 Cl0.922 N6.921 O3.157 Si4 -","- Ce16 Cl3.688 N27.684 O12.628 Si16 -","4","0.333333","BK5022","Friedrich, Alexandra; Haussuehl, Eiken; Morgenroth, Wolfgang; Lieb, Alexandra; Winkler, Björn; Knorr, Karsten; Schnick, Wolfgang","Crystal structure of the high-pressure phase of the oxonitridosilicate chloride Ce~4~[Si~4~O~3+<i>x~</i>N~7{-~<i>x</i>}]Cl~1{-~<i>x</i>}O~<i>x~</i>, <i>x</i> ≃0.2","Acta Crystallographica Section B","2006","62","2","205","211","10.1107/S0108768106003302","","","0.45","synchrotron","","0.0242","0.024","","","0.0627","0.0628","","","","","","1.018","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2100408","10.223","0.003","10.223","0.003","10.223","0.003","90","0.04","90","0.04","90","0.04","1068.4","0.5","293","2","293","2","","","","","","","","5","P 21 3","P 2ac 2ab 3","198","","cerium oxonitridosilicate chloride","","- Ce4 Cl0.93 N6.93 O3.14 Si4 -","- Ce4 Cl0.927 N6.93 O3.143 Si4 -","- Ce16 Cl3.708 N27.72 O12.572 Si16 -","4","0.333333","BK5022","Friedrich, Alexandra; Haussuehl, Eiken; Morgenroth, Wolfgang; Lieb, Alexandra; Winkler, Björn; Knorr, Karsten; Schnick, Wolfgang","Crystal structure of the high-pressure phase of the oxonitridosilicate chloride Ce~4~[Si~4~O~3+<i>x~</i>N~7{-~<i>x</i>}]Cl~1{-~<i>x</i>}O~<i>x~</i>, <i>x</i> ≃0.2","Acta Crystallographica Section B","2006","62","2","205","211","10.1107/S0108768106003302","","","0.45","synchrotron","","0.0303","0.0279","","","0.0687","0.0698","","","","","","1.037","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2100409","10.824","0.009","10.479","0.003","8.967","0.003","90","0.04","90","0.04","90","0.04","1017.1","1","293","2","293","2","","","","","","","","5","P 21 21 21","P 2ac 2ab","19","","cerium oxonitridosilicate chloride","","- Ce4 Cl0.93 N6.93 O3.14 Si4 -","- Ce4 Cl0.93 N6.93 O3.14 Si4 -","- Ce16 Cl3.72 N27.72 O12.56 Si16 -","4","1","BK5022","Friedrich, Alexandra; Haussuehl, Eiken; Morgenroth, Wolfgang; Lieb, Alexandra; Winkler, Björn; Knorr, Karsten; Schnick, Wolfgang","Crystal structure of the high-pressure phase of the oxonitridosilicate chloride Ce~4~[Si~4~O~3+<i>x~</i>N~7{-~<i>x</i>}]Cl~1{-~<i>x</i>}O~<i>x~</i>, <i>x</i> ≃0.2","Acta Crystallographica Section B","2006","62","2","205","211","10.1107/S0108768106003302","","","0.45","synchrotron","","0.0747","0.0537","","","0.1133","0.1216","","","","","","1.056","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2100410","26.789","0.004","7.17","0.001","14.211","0.002","90","","90","","90","","2729.6","0.7","100","1","100","1","","","","","","","","2","C m c a","-C 2ac 2","64","","","","- C42 H28 -","- C42 H28 -","- C168 H112 -","4","","BK5027","Jurchescu, Oana D.; Meetsma, Auke; Palstra, Thomas T.M.","Low-temperature structure of rubrene single crystals grown by vapor transport","Acta Crystallographica Section B","2006","62","2","330","334","10.1107/S0108768106003053","","","0.71073","MoKα","","0.0463","0.0372","","","0.0941","0.0994","","","","","","1.062","","","","has coordinates","176432","2020-10-21","18:00:00",""
"2100411","26.789","0.004","7.173","0.001","14.246","0.002","90","","90","","90","","2737.5","0.7","125","1","125","1","","","","","","","","2","C m c a","-C 2ac 2","64","","","","- C42 H28 -","- C42 H28 -","- C168 H112 -","4","","BK5027","Jurchescu, Oana D.; Meetsma, Auke; Palstra, Thomas T.M.","Low-temperature structure of rubrene single crystals grown by vapor transport","Acta Crystallographica Section B","2006","62","2","330","334","10.1107/S0108768106003053","","","0.71073","MoKα","","0.0556","0.0377","","","0.0921","0.1012","","","","","","1.051","","","","has coordinates","176432","2020-10-21","18:00:00",""
"2100412","26.775","0.004","7.168","0.001","14.258","0.002","90","","90","","90","","2736.4","0.7","150","1","150","1","","","","","","","","2","C m c a","-C 2ac 2","64","","","","- C42 H28 -","- C42 H28 -","- C168 H112 -","4","","BK5027","Jurchescu, Oana D.; Meetsma, Auke; Palstra, Thomas T.M.","Low-temperature structure of rubrene single crystals grown by vapor transport","Acta Crystallographica Section B","2006","62","2","330","334","10.1107/S0108768106003053","","","0.71073","MoKα","","0.0576","0.0387","","","0.0949","0.1048","","","","","","1.038","","","","has coordinates","176432","2020-10-21","18:00:00",""
"2100413","26.828","0.004","7.181","0.001","14.306","0.002","90","","90","","90","","2756.1","0.7","175","1","175","1","","","","","","","","2","C m c a","-C 2ac 2","64","","","","- C42 H28 -","- C42 H28 -","- C168 H112 -","4","","BK5027","Jurchescu, Oana D.; Meetsma, Auke; Palstra, Thomas T.M.","Low-temperature structure of rubrene single crystals grown by vapor transport","Acta Crystallographica Section B","2006","62","2","330","334","10.1107/S0108768106003053","","","0.71073","MoKα","","0.058","0.0388","","","0.091","0.1002","","","","","","1.057","","","","has coordinates","176432","2020-10-21","18:00:00",""
"2100414","26.838","0.004","7.181","0.001","14.332","0.002","90","","90","","90","","2762.1","0.7","200","1","200","1","","","","","","","","2","C m c a","-C 2ac 2","64","","","","- C42 H28 -","- C42 H28 -","- C168 H112 -","4","","BK5027","Jurchescu, Oana D.; Meetsma, Auke; Palstra, Thomas T.M.","Low-temperature structure of rubrene single crystals grown by vapor transport","Acta Crystallographica Section B","2006","62","2","330","334","10.1107/S0108768106003053","","","0.71073","MoKα","","0.0628","0.0407","","","0.1001","0.1127","","","","","","1.028","","","","has coordinates","176432","2020-10-21","18:00:00",""
"2100415","26.818","0.005","7.174","0.001","14.348","0.003","90","","90","","90","","2760.4","0.9","235","1","235","1","","","","","","","","2","C m c a","-C 2ac 2","64","","","","- C42 H28 -","- C42 H28 -","- C168 H112 -","4","","BK5027","Jurchescu, Oana D.; Meetsma, Auke; Palstra, Thomas T.M.","Low-temperature structure of rubrene single crystals grown by vapor transport","Acta Crystallographica Section B","2006","62","2","330","334","10.1107/S0108768106003053","","","0.71073","MoKα","","0.0708","0.0405","","","0.0931","0.1092","","","","","","1.034","","","","has coordinates","176432","2020-10-21","18:00:00",""
"2100416","26.938","0.005","7.211","0.001","14.461","0.003","90","","90","","90","","2809","0.9","275","1","275","1","","","","","","","","2","C m c a","-C 2ac 2","64","","","","- C42 H28 -","- C42 H28 -","- C168 H112 -","4","","BK5027","Jurchescu, Oana D.; Meetsma, Auke; Palstra, Thomas T.M.","Low-temperature structure of rubrene single crystals grown by vapor transport","Acta Crystallographica Section B","2006","62","2","330","334","10.1107/S0108768106003053","","","0.71073","MoKα","","0.0675","0.0419","","","0.1097","0.1248","","","","","","1.05","","","","has coordinates","176432","2020-10-21","18:00:00",""
"2100417","26.86","0.01","7.193","0.003","14.433","0.005","90","","90","","90","","2788.5","1.8","293","1","293","1","","","","","","","","2","C m c a","-C 2ac 2","64","","","","- C42 H28 -","- C42 H28 -","- C168 H112 -","4","","BK5027","Jurchescu, Oana D.; Meetsma, Auke; Palstra, Thomas T.M.","Low-temperature structure of rubrene single crystals grown by vapor transport","Acta Crystallographica Section B","2006","62","2","330","334","10.1107/S0108768106003053","","","0.71073","MoKα","","0.0758","0.044","","","0.1091","0.1227","","","","","","1.026","","","","has coordinates","176432","2020-10-21","18:00:00",""
"2100418","7.1204","0.0001","12.5017","0.0002","12.578","0.0002","114.424","0.0011","92.562","0.0011","104.354","0.0012","973.78","0.03","200","1","200","1","","","","","","","","6","P -1","-P 1","2","","1,10-Phenanthrolin-1-ium (2-Carboxyethyl)(2-carboxylatoethyl)dichlorostannate(IV)","","- C18 H18 Cl2 N2 O4 Sn -","- C18 H18 Cl2 N2 O4 Sn -","- C36 H36 Cl4 N4 O8 Sn2 -","2","1","BS5018","Somphon, Weenawan; Haller, Kenneth J.; Ng, Seik Weng; Rae, A. David","Packing and polytypism in 1,10-phenanthrolin-1-ium (2-carboxyethyl)(2-carboxylatoethyl)dichlorostannate(IV)","Acta Crystallographica Section B","2006","62","2","255","261","10.1107/S0108768106002461","","","0.71073","MoKα","","0.0401","0.0288","","0.0632","","0.0594","","","0.966","","","1.001","","","","has coordinates","278247","2022-09-28","15:09:32",""
"2100419","8.1109","0.001","12.1621","0.0015","5.421","0.0007","90","","90","","90","","534.76","0.12","293","","293","","","","","","","","","5","P 21 21 21","P 2ac 2ab","19","","","","- C3 H7 N O2 S -","- C3 H7 N O2 S -","- C12 H28 N4 O8 S4 -","4","1","BS5023","Moggach, Stephen A.; Allan, David R.; Clark, Stewart J.; Gutmann, Matthias J.; Parsons, Simon; Pulham, Colin R.; Sawyer, Lindsay","High-pressure polymorphism in <small>L</small>-cysteine: the crystal structures of <small>L</small>-cysteine-III and <small>L</small>-cysteine-IV","Acta Crystallographica Section B","2006","62","2","296","309","10.1107/S0108768105038802","","","0.71073","MoKα","","0.0362","0.0343","","0.0884","0.0879","0.0884","","","","","","1.0268","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2100420","7.4146","0.0019","12","0.003","5.3318","0.0009","90","","90","","90","","474.4","0.19","293","","293","","","","","","","","","5","P 21 21 21","P 2ac 2ab","19","","","","- C3 H7 N O2 S -","- C3 H6 N O2 S -","- C12 H24 N4 O8 S4 -","4","1","BS5023","Moggach, Stephen A.; Allan, David R.; Clark, Stewart J.; Gutmann, Matthias J.; Parsons, Simon; Pulham, Colin R.; Sawyer, Lindsay","High-pressure polymorphism in <small>L</small>-cysteine: the crystal structures of <small>L</small>-cysteine-III and <small>L</small>-cysteine-IV","Acta Crystallographica Section B","2006","62","2","296","309","10.1107/S0108768105038802","","","0.71073","MoKα","","0.0893","0.0569","","0.1227","0.1108","0.1227","","","","","","1.0193","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2100421","8.0558","0.001","10.4883","0.0019","5.3471","0.0005","90","","90","","90","","451.79","0.11","293","","293","","","","","","","","","5","P 21 21 21","P 2ac 2ab","19","","","","- C3 H7 N O2 S -","- C3 H7 N O2 S -","- C12 H28 N4 O8 S4 -","4","1","BS5023","Moggach, Stephen A.; Allan, David R.; Clark, Stewart J.; Gutmann, Matthias J.; Parsons, Simon; Pulham, Colin R.; Sawyer, Lindsay","High-pressure polymorphism in <small>L</small>-cysteine: the crystal structures of <small>L</small>-cysteine-III and <small>L</small>-cysteine-IV","Acta Crystallographica Section B","2006","62","2","296","309","10.1107/S0108768105038802","","","0.71073","MoKα","","0.0737","0.057","","0.1174","0.1084","0.1174","","","","","","1.0688","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2100422","7.9981","0.0008","10.2976","0.0015","5.284","0.0003","90","","90","","90","","435.2","0.08","293","","293","","","","","","","","","5","P 21 21 21","P 2ac 2ab","19","","","","- C3 H7 N O2 S -","- C3 H7 N O2 S -","- C12 H28 N4 O8 S4 -","4","1","BS5023","Moggach, Stephen A.; Allan, David R.; Clark, Stewart J.; Gutmann, Matthias J.; Parsons, Simon; Pulham, Colin R.; Sawyer, Lindsay","High-pressure polymorphism in <small>L</small>-cysteine: the crystal structures of <small>L</small>-cysteine-III and <small>L</small>-cysteine-IV","Acta Crystallographica Section B","2006","62","2","296","309","10.1107/S0108768105038802","","","0.71073","MoKα","","0.0455","0.0402","","0.098","0.095","0.098","","","","","","1.0865","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2100423","8.105","0.003","5.442","0.0008","10.916","0.004","90","","94.897","0.019","90","","479.7","0.3","293","","293","","","","","","","","","5","P 1 21 1","P 2yb","4","","","","- C3 H7 N O2 S -","- C3 H6 N O2 S -","- C12 H24 N4 O8 S4 -","4","2","BS5023","Moggach, Stephen A.; Allan, David R.; Clark, Stewart J.; Gutmann, Matthias J.; Parsons, Simon; Pulham, Colin R.; Sawyer, Lindsay","High-pressure polymorphism in <small>L</small>-cysteine: the crystal structures of <small>L</small>-cysteine-III and <small>L</small>-cysteine-IV","Acta Crystallographica Section B","2006","62","2","296","309","10.1107/S0108768105038802","","","0.71073","MoKα","","0.2027","0.1437","","0.3324","0.162","0.162","","","","","","1.1464","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2100424","14.008","0.002","14.008","0.002","14.008","0.002","90","","90","","90","","2748.7","0.7","123","2","123","2","","","","","","","","7","P 21 3","P 2ac 2ab 3","","","","","- C21 H45 F6 N4 Ni O6 P -","- C21 H45 F6 N4 Ni O6 P -","- C84 H180 F24 N16 Ni4 O24 P4 -","4","0.333333","BS5024","Farrugia, L. J.; Frampton, C. S.; Howard, J. A. K.; Mallinson, P. R.; Peacock, R. D.; Smith, G. T.; Stewart, B.","Experimental charge-density study on the nickel(II) coordination complex [Ni(H~3~<i>L</i>)][NO~3~][PF~6~] [H~3~<i>L</i> = <i>N</i>,<i>N</i>',<i>N</i>''-tris(2-hydroxy-3-methylbutyl)-1,4,7-triazacyclononane]: a reappraisal","Acta Crystallographica Section B","2006","62","2","236","244","10.1107/S0108768106000802","","","0.71073","MoKα","","0.0327","0.0219","","","","0.0152","","","","","","1.061","","","","has coordinates","192318","2020-10-21","18:00:00",""
"2100425","18.685","0.0002","18.685","0.0002","12.2539","0.0001","90","","90","","120","","3705.03","0.06","200","","","","","","","","","","","3","P 31","P 31","144","","","","- C16 H26 O6 -","- C16 H26 O6 -","- C144 H234 O54 -","9","3","CK5012","A. David Rae; Anthony C. Willis; David T. Loong; Martin G. Banwell","(<i>Z</i>,2<i>R</i>,3<i>R</i>,4a<i>R</i>,7<i>R</i>,12a<i>S</i>)-2,3,7,8,12,12a-Hexahydro-2,3-dimethoxy-2,3,7-trimethyl-4a<i>H</i>-[1,4]dioxino[2,3-<i>c</i>]oxecin-5(11<i>H</i>)-one: a commensurate occupationally modulated structure revealing a condition for diffraction symmetry enhancement for non-parent reflections","Acta Crystallographica Section B","2006","62","2","262","267","10.1107/S0108768105041650","","","0.71073","MoKα","","0.043","0.038","","0.05","0.048","0.048","","","1.281","","","1.292","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2100426","10.0576","0.0008","10.0576","0.0008","2.5862","0.0008","90","","90","","120","","226.56","0.07","","","293","","","","","","","","","4","R-3m(00\g)0s","","","","","","- Ba1.117 Ni0.117 O3 Rh0.883 -","- Ba24 Ni O6 Rh -","- Ba72 Ni3 O18 Rh3 -","3","","CK5013","Schönleber, Andreas; Zúñiga, F. Javier; Perez-Mato, J. Manuel; Darriet, Jacques; zur Loye, Hans-Conrad","Description of Ba~1+<i>x~</i>Ni~<i>x~</i>Rh~1{-~<i>x</i>}O~3~ with <i>x</i> = 0.1170(5) in superspace: modulated composite <i>versus</i> modulated-layer structure","Acta Crystallographica Section B","2006","62","2","197","204","10.1107/S0108768105039212","","","0.71069","MoKα","","0.0379","0.0379","","","0.0481","0.0481","","","","","","1.26","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2100427","10.0576","0.0008","10.0576","0.0008","4.6306","0.0007","90","","90","","120","","405.65","0.08","","","293","","","","","","","","","4","X-3c1(00\g)000","","","","","","- Ba Ni0.105 O2.686 Rh0.791 -","","","6","","CK5013","Schönleber, Andreas; Zúñiga, F. Javier; Perez-Mato, J. Manuel; Darriet, Jacques; zur Loye, Hans-Conrad","Description of Ba~1+<i>x~</i>Ni~<i>x~</i>Rh~1{-~<i>x</i>}O~3~ with <i>x</i> = 0.1170(5) in superspace: modulated composite <i>versus</i> modulated-layer structure","Acta Crystallographica Section B","2006","62","2","197","204","10.1107/S0108768105039212","","","0.71069","MoKα","","0.0382","0.0382","","","0.0504","0.0504","","","","","","1.31","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2100428","12.4375","0.0005","12.4375","0.0005","7.8807","0.0002","90","","90","","90","","1219.08","0.08","293","","293","","","","","","","","","6","X4bm","","","","","","- Ba0.38 K0.085 Na0.07 Nb2 O6 Sr0.56 -","","","10","","CK5014","Surmin, Audrey; Fertey, Pierre; Schaniel, Dominik; Woike, Theo","Modulated structure of potassium sodium strontium barium niobates (KNSBN): harmonic solution","Acta Crystallographica Section B","2006","62","2","228","235","10.1107/S0108768106001510","","","0.71069","MoKα","","0.0593","0.0506","","","0.0848","0.0871","","","","","","2.61","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2100429","12.4292","0.0008","12.4292","0.0008","7.8524","0.0003","90","","90","","90","","1213.08","0.12","293","","293","","","","","","","","","6","X4bm","","","","","","- Ba0.26 K0.09 Na0.08 Nb2 O6 Sr0.67 -","","","10","","CK5014","Surmin, Audrey; Fertey, Pierre; Schaniel, Dominik; Woike, Theo","Modulated structure of potassium sodium strontium barium niobates (KNSBN): harmonic solution","Acta Crystallographica Section B","2006","62","2","228","235","10.1107/S0108768106001510","","","0.71069","MoKα","","0.0548","0.0548","","","0.0743","0.0743","","","","","","2.32","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2100430","13.8572","0.0008","12.8086","0.0011","6.0801","0.0005","90","","90","","90","","1079.17","0.14","120","2","120","2","","","","","","","","3","P n m a","-P 2ac 2n","62","","Hexachlorocyclotriphosphazene","","- Cl6 N3 P3 -","- Cl6 N3 P3 -","- Cl24 N12 P12 -","4","0.5","DE5025","Bartlett, Stewart W.; Coles, Simon J.; Davies, David B.; Hursthouse, Michael B.; İbişogundefinedlu, Hanife; Kiliç, Adem; Shaw, Robert A.; Ün, İlker","Structural investigations of phosphorus‒nitrogen compounds. 7. Relationships between physical properties, electron densities, reaction mechanisms and hydrogen-bonding motifs of N~3~P~3~Cl~(6{-~<i>n</i>)}(NHBu^<i>t^</i>)~<i>n~</i> derivatives","Acta Crystallographica Section B","2006","62","2","321","329","10.1107/S0108768106000851","","","0.71073","MoKα","","0.03","0.0275","","","0.0709","0.0735","","","","","","1.261","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2100431","13.8045","0.0014","10.7964","0.0016","20.7719","0.0012","90","","104.132","0.007","90","","3002.1","0.6","120","2","120","2","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","1-tert-butylamino-1,3,3,5,5-pentachlorocyclotriphosphazatriene","","- C4 H10 Cl5 N4 P3 -","- C4 H10 Cl5 N4 P3 -","- C32 H80 Cl40 N32 P24 -","8","2","DE5025","Bartlett, Stewart W.; Coles, Simon J.; Davies, David B.; Hursthouse, Michael B.; İbişogundefinedlu, Hanife; Kiliç, Adem; Shaw, Robert A.; Ün, İlker","Structural investigations of phosphorus‒nitrogen compounds. 7. Relationships between physical properties, electron densities, reaction mechanisms and hydrogen-bonding motifs of N~3~P~3~Cl~(6{-~<i>n</i>)}(NHBu^<i>t^</i>)~<i>n~</i> derivatives","Acta Crystallographica Section B","2006","62","2","321","329","10.1107/S0108768106000851","","","0.71073","MoKα","","0.0492","0.0339","","","0.0787","0.0862","","","","","","1.072","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2100432","20.3441","0.0007","11.9481","0.0004","15.9661","0.0007","90","","90","","90","","3880.9","0.3","120","2","120","2","","","","","","","","5","P n a 21","P 2c -2n","33","","1,1-bis(tert-butylamino)-3,3,5,5-tetrachlorocyclotriphosphazene","","- C8 H20 Cl4 N5 P3 -","- C8 H20 Cl4 N5 P3 -","- C64 H160 Cl32 N40 P24 -","8","2","DE5025","Bartlett, Stewart W.; Coles, Simon J.; Davies, David B.; Hursthouse, Michael B.; İbişogundefinedlu, Hanife; Kiliç, Adem; Shaw, Robert A.; Ün, İlker","Structural investigations of phosphorus‒nitrogen compounds. 7. Relationships between physical properties, electron densities, reaction mechanisms and hydrogen-bonding motifs of N~3~P~3~Cl~(6{-~<i>n</i>)}(NHBu^<i>t^</i>)~<i>n~</i> derivatives","Acta Crystallographica Section B","2006","62","2","321","329","10.1107/S0108768106000851","","","0.71073","MoKα","","0.0974","0.053","","","0.0926","0.1072","","","","","","1.021","","","","has coordinates,has disorder","176768","2020-10-21","18:00:00",""
"2100433","12.5207","0.0002","16.1282","0.0002","13.1311","0.0002","90","","95.903","0.001","90","","2637.59","0.07","120","2","120","2","","","","","","","","5","P 1 21/n 1","-P 2yn","14","","1,1-bis(tert-butylamino)-3-tert-butylamino,3,5,5-tetrachlorocyclotriphosphazene","","- C16 H40 Cl2 N7 P3 -","- C16 H40 Cl2 N7 P3 -","- C64 H160 Cl8 N28 P12 -","4","1","DE5025","Bartlett, Stewart W.; Coles, Simon J.; Davies, David B.; Hursthouse, Michael B.; İbişogundefinedlu, Hanife; Kiliç, Adem; Shaw, Robert A.; Ün, İlker","Structural investigations of phosphorus‒nitrogen compounds. 7. Relationships between physical properties, electron densities, reaction mechanisms and hydrogen-bonding motifs of N~3~P~3~Cl~(6{-~<i>n</i>)}(NHBu^<i>t^</i>)~<i>n~</i> derivatives","Acta Crystallographica Section B","2006","62","2","321","329","10.1107/S0108768106000851","","","0.71073","MoKα","","0.0477","0.0382","","","0.0943","0.1003","","","","","","1.038","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2100434","8.1233","0.0018","9.554","0.002","7.8224","0.0017","90","","107.596","0.004","90","","578.7","0.2","293","","293","","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","","","- C4 H8 N2 O3 -","- C4 H8 N2 O3 -","- C16 H32 N8 O12 -","4","1","GP5004","Moggach, Stephen A.; Allan, David R.; Parsons, Simon; Sawyer, Lindsay","Effect of pressure on the crystal structure of α-glycylglycine to 4.7GPa; application of Hirshfeld surfaces to analyse contacts on increasing pressure","Acta Crystallographica Section B","2006","62","2","310","320","10.1107/S0108768105042072","","","0.71073","MoKα","","0.057","0.0488","","0.1399","0.1357","0.1399","","","","","","1.0108","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2100435","7.6428","0.0003","9.38","0.0004","7.6505","0.0005","90","","103.882","0.004","90","","532.44","0.05","293","","293","","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","","","- C4 H8 N2 O3 -","- C4 H8 N2 O3 -","- C16 H32 N8 O12 -","4","1","GP5004","Moggach, Stephen A.; Allan, David R.; Parsons, Simon; Sawyer, Lindsay","Effect of pressure on the crystal structure of α-glycylglycine to 4.7GPa; application of Hirshfeld surfaces to analyse contacts on increasing pressure","Acta Crystallographica Section B","2006","62","2","310","320","10.1107/S0108768105042072","","","0.71073","MoKα","","0.0932","0.0764","","0.1981","0.1839","0.1981","","","","","","1.0501","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2100436","7.4304","0.0004","9.2896","0.0007","7.5943","0.0009","90","","102.465","0.007","90","","511.84","0.08","293","","293","","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","","","- C4 H8 N2 O3 -","- C4 H8 N2 O3 -","- C16 H32 N8 O12 -","4","1","GP5004","Moggach, Stephen A.; Allan, David R.; Parsons, Simon; Sawyer, Lindsay","Effect of pressure on the crystal structure of α-glycylglycine to 4.7GPa; application of Hirshfeld surfaces to analyse contacts on increasing pressure","Acta Crystallographica Section B","2006","62","2","310","320","10.1107/S0108768105042072","","","0.71073","MoKα","","0.0907","0.0745","","0.1891","0.1748","0.1891","","","","","","1.0349","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2100437","7.31","0.0015","9.232","0.002","7.55","0.003","90","","101.51","0.03","90","","499.3","0.3","293","","293","","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","","","- C4 H8 N2 O3 -","- C4 H8 N2 O3 -","- C16 H32 N8 O12 -","4","1","GP5004","Moggach, Stephen A.; Allan, David R.; Parsons, Simon; Sawyer, Lindsay","Effect of pressure on the crystal structure of α-glycylglycine to 4.7GPa; application of Hirshfeld surfaces to analyse contacts on increasing pressure","Acta Crystallographica Section B","2006","62","2","310","320","10.1107/S0108768105042072","","","0.71073","MoKα","","0.0837","0.0677","","0.1628","0.1503","0.1628","","","","","","1.0429","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2100438","7.2437","0.0008","9.2083","0.0013","7.5328","0.0017","90","","101.214","0.014","90","","492.86","0.14","293","","293","","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","","","- C4 H8 N2 O3 -","- C4 H8 N2 O3 -","- C16 H32 N8 O12 -","4","1","GP5004","Moggach, Stephen A.; Allan, David R.; Parsons, Simon; Sawyer, Lindsay","Effect of pressure on the crystal structure of α-glycylglycine to 4.7GPa; application of Hirshfeld surfaces to analyse contacts on increasing pressure","Acta Crystallographica Section B","2006","62","2","310","320","10.1107/S0108768105042072","","","0.71073","MoKα","","0.0919","0.0719","","0.1874","0.1692","0.1874","","","","","","1.0294","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2100439","33.311","0.007","9.834","0.002","18.296","0.004","90","","92.35","0.03","90","","5988","2","120","1","120","1","","","","","","","","5","C 1 2/c 1","-C 2yc","15","","","","- C27.5 H36.5 Co1.5 N2.5 O9.5 -","- C27.5 H36.5 Co1.5 N2.5 O9.5 -","- C220 H292 Co12 N20 O76 -","8","1","LC5040","Damgaard Poulsen, Rasmus; Bentien, Anders; Christensen, Mogens; Brummerstedt Iversen, Bo","Solvothermal synthesis, multi-temperature crystal structures and physical properties of isostructural coordination polymers, 2C~4~H~12~N^+^[<i>M</i>~3~(C~8~H~4~O~4~)~4~]^2{-^}·3C~5~H~11~NO, <i>M</i> = Co, Zn","Acta Crystallographica Section B","2006","62","2","245","254","10.1107/S0108768105042795","","","0.71","synchrotron","","0.0829","0.06","","","0.1385","0.1514","","","","","","1.097","","","","has coordinates,has disorder","176435","2020-10-21","18:00:00",""
"2100440","33.2613","0.0005","9.7844","0.0001","18.2156","0.0003","90","","92.613","0.001","90","","5921.96","0.15","303","2","30","1","","","","","","","","5","C 1 2/c 1","-C 2yc","15","","","","- C27.5 H36.5 N2.5 O9.5 Zn1.5 -","- C27.5 H36.5 N2.5 O9.5 Zn1.5 -","- C220 H292 N20 O76 Zn12 -","8","1","LC5040","Damgaard Poulsen, Rasmus; Bentien, Anders; Christensen, Mogens; Brummerstedt Iversen, Bo","Solvothermal synthesis, multi-temperature crystal structures and physical properties of isostructural coordination polymers, 2C~4~H~12~N^+^[<i>M</i>~3~(C~8~H~4~O~4~)~4~]^2{-^}·3C~5~H~11~NO, <i>M</i> = Co, Zn","Acta Crystallographica Section B","2006","62","2","245","254","10.1107/S0108768105042795","","","0.71073","MoKα","","0.0543","0.0404","","","0.0829","0.0858","","","","","","0.96","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2100441","33.3307","0.0005","9.8105","0.0001","18.1988","0.0003","90","","92.552","0.001","90","","5944.94","0.15","100","1","100","1","","","","","","","","5","C 1 2/c 1","-C 2yc","15","","","","- C27.5 H36.5 N2.5 O9.5 Zn1.5 -","- C27.5 H36.5 N2.5 O9.5 Zn1.5 -","- C220 H292 N20 O76 Zn12 -","8","1","LC5040","Damgaard Poulsen, Rasmus; Bentien, Anders; Christensen, Mogens; Brummerstedt Iversen, Bo","Solvothermal synthesis, multi-temperature crystal structures and physical properties of isostructural coordination polymers, 2C~4~H~12~N^+^[<i>M</i>~3~(C~8~H~4~O~4~)~4~]^2{-^}·3C~5~H~11~NO, <i>M</i> = Co, Zn","Acta Crystallographica Section B","2006","62","2","245","254","10.1107/S0108768105042795","","","0.71073","MoKα","","0.1243","0.0605","","","0.1016","0.1173","","","","","","1.026","","","","has coordinates,has disorder","176435","2020-10-21","18:00:00",""
"2100442","33.4193","0.0004","9.8455","0.0001","18.1908","0.0002","90","","92.495","0.001","90","","5979.64","0.11","200","1","200","1","","","","","","","","5","C 1 2/c 1","-C 2yc","15","","","","- C27.5 H36.5 N2.5 O9.5 Zn1.5 -","- C27.5 H36.5 N2.5 O9.5 Zn1.5 -","- C220 H292 N20 O76 Zn12 -","8","1","LC5040","Damgaard Poulsen, Rasmus; Bentien, Anders; Christensen, Mogens; Brummerstedt Iversen, Bo","Solvothermal synthesis, multi-temperature crystal structures and physical properties of isostructural coordination polymers, 2C~4~H~12~N^+^[<i>M</i>~3~(C~8~H~4~O~4~)~4~]^2{-^}·3C~5~H~11~NO, <i>M</i> = Co, Zn","Acta Crystallographica Section B","2006","62","2","245","254","10.1107/S0108768105042795","","","0.71073","MoKα","","0.1242","0.0536","","","0.099","0.1173","","","","","","0.993","","","","has coordinates,has disorder","176435","2020-10-21","18:00:00",""
"2100443","33.5639","0.0005","9.8791","0.0002","18.1814","0.0003","90","","92.35","0.001","90","","6023.54","0.18","300","1","300","1","","","","","","","","5","C 1 2/c 1","-C 2yc","15","","","","- C27.5 H36.5 N2.5 O9.5 Zn1.5 -","- C27.5 H36.5 N2.5 O9.5 Zn1.5 -","- C220 H292 N20 O76 Zn12 -","8","1","LC5040","Damgaard Poulsen, Rasmus; Bentien, Anders; Christensen, Mogens; Brummerstedt Iversen, Bo","Solvothermal synthesis, multi-temperature crystal structures and physical properties of isostructural coordination polymers, 2C~4~H~12~N^+^[<i>M</i>~3~(C~8~H~4~O~4~)~4~]^2{-^}·3C~5~H~11~NO, <i>M</i> = Co, Zn","Acta Crystallographica Section B","2006","62","2","245","254","10.1107/S0108768105042795","","","0.71073","MoKα","","0.0805","0.04","","","0.0886","0.1027","","","","","","1","","","","has coordinates,has disorder","176435","2020-10-21","18:00:00",""
"2100444","7.3876","0.0004","7.3876","0.0004","11.8882","0.0007","90","","90","","120","","561.89","0.05","300","","300","","","","","","","","","5","P -3 m 1","-P 3 2""","164","","","","- Ag13.034 As1.179 Cu2.966 S11 Sb0.821 -","- Ag13.032 As1.18 Cu2.968 S11 Sb0.82 -","- Ag13.032 As1.18 Cu2.968 S11 Sb0.82 -","1","0.0833333","LC5042","Bindi, Luca; Evain, Michel; Menchetti, Silvio","Temperature dependence of the silver distribution in the crystal structure of natural pearceite, (Ag,Cu)~16~(As,Sb)~2~S~11~","Acta Crystallographica, Section B: Structural Science","2006","62","2","212","219","10.1107/s010876810600108x","","","0.71069","MoKα","","0.0638","0.0464","","","0.118","0.1268","","","","","","1.89","","","","has coordinates","208238","2020-10-21","18:00:00",""
"2100445","7.3721","0.0006","7.3721","0.0006","11.8104","0.0012","90","","90","","120","","555.88","0.09","120","","120","","","","","","","","","5","P -3 m 1","-P 3 2""","164","","","","- Ag13.034 As1.179 Cu2.966 S11 Sb0.821 -","- Ag13.0404 As1.1792 Cu2.9656 S11.0002 Sb0.8208 -","- Ag13.0404 As1.1792 Cu2.9656 S11.0002 Sb0.8208 -","1","0.0833333","LC5042","Bindi, Luca; Evain, Michel; Menchetti, Silvio","Temperature dependence of the silver distribution in the crystal structure of natural pearceite, (Ag,Cu)~16~(As,Sb)~2~S~11~","Acta Crystallographica Section B","2006","62","2","212","219","10.1107/S010876810600108X","","","0.71069","MoKα","","0.0546","0.045","","","0.1269","0.1332","","","","","","2.19","","","","has coordinates","176432","2020-10-21","18:00:00",""
"2100446","7.389","0.001","7.389","0.001","11.816","0.002","90","","90","","120","","558.69","0.14","15","","15","","","","","","","","","5","P -3 m 1","-P 3 2""","164","","","","- Ag12.21 As1.194 Cu3.79 S11 Sb0.806 -","- Ag12.2262 As1.192 Cu3.772 S11.0002 Sb0.808 -","- Ag12.2262 As1.192 Cu3.772 S11.0002 Sb0.808 -","1","0.0833333","LC5042","Bindi, Luca; Evain, Michel; Menchetti, Silvio","Temperature dependence of the silver distribution in the crystal structure of natural pearceite, (Ag,Cu)~16~(As,Sb)~2~S~11~","Acta Crystallographica Section B","2006","62","2","212","219","10.1107/S010876810600108X","","","0.71069","MoKα","","0.0554","0.0444","","","0.1187","0.1259","","","","","","1.84","","","","has coordinates","176432","2020-10-21","18:00:00",""
"2100447","3.8016","0.0005","10.6369","0.0015","9.4866","0.0013","92.072","0.002","98.966","0.002","96.52","0.002","375.91","0.09","150","2","150","2","","","","","","","","3","P -1","-P 1","2","","Tetrachlorobenzene - alpha polymorph","","- C6 H2 Cl4 -","- C6 H2 Cl4 -","- C12 H4 Cl8 -","2","1","SO5001","Barnett, Sarah A.; Broder, Charlotte K.; Shankland, Kenneth; David, Bill I. F.; Ibberson, Richard; Tocher, Derek A.","Single-crystal X-ray and neutron powder diffraction investigation of the phase transition in tetrachlorobenzene","Acta Crystallographica Section B","2006","62","2","287","295","10.1107/S0108768105042102","","","0.71073","MoKα","","0.0375","0.0348","","","0.0967","0.099","","","","","","1.027","","","","has coordinates","211332","2020-10-21","18:00:00",""
"2100448","3.76062","0.00004","10.58794","0.00005","9.44562","0.00003","92.4066","0.0004","98.6978","0.0006","97.5893","0.0006","367.779","0.005","2","1","2","1","","","","","","","","3","P -1","-P 1","2","1,2,4,5-tetrachlorobenzene - alpha polymorph","1,2,4,5-tetrachlorobenzene","","- C6 Cl4 D2 -","- C6 Cl4 D2 -","- C12 Cl8 D4 -","2","1","SO5001","Barnett, Sarah A.; Broder, Charlotte K.; Shankland, Kenneth; David, Bill I. F.; Ibberson, Richard; Tocher, Derek A.","Single-crystal X-ray and neutron powder diffraction investigation of the phase transition in tetrachlorobenzene","Acta Crystallographica Section B","2006","62","2","287","295","10.1107/S0108768105042102","","neutron","","Neutron","","","","","","","","","","1.317","","","","","","","has coordinates","176432","2020-10-21","18:00:00",""
"2100449","3.799","0.0001","10.6258","0.0001","9.47938","0.00007","91.978","0.0009","99.058","0.002","96.234","0.002","375.132","0.011","150","2","150","2","","","","","","","","3","P -1","-P 1","2","1,2,4,5-tetrachlorobenzene - alpha polymorph","1,2,4,5-tetrachlorobenzene","","- C6 Cl4 D2 -","- C6 Cl4 D2 -","- C12 Cl8 D4 -","2","1","SO5001","Barnett, Sarah A.; Broder, Charlotte K.; Shankland, Kenneth; David, Bill I. F.; Ibberson, Richard; Tocher, Derek A.","Single-crystal X-ray and neutron powder diffraction investigation of the phase transition in tetrachlorobenzene","Acta Crystallographica Section B","2006","62","2","287","295","10.1107/S0108768105042102","","neutron","","Neutron","","","","","","","","","","1.324","","","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2100450","3.78988","0.00004","10.50328","0.00005","9.56244","0.00003","90","","99.7184","0.0006","90","","375.182","0.005","150","2","150","2","","","","","","","","3","P 1 21/n 1","-P 2yn","14","1,2,4,5-tetrachlorobenzene - beta polymorph","1,2,4,5-tetrachlorobenzene","","- C6 Cl4 D2 -","- C6 Cl4 D2 -","- C12 Cl8 D4 -","2","0.5","SO5001","Barnett, Sarah A.; Broder, Charlotte K.; Shankland, Kenneth; David, Bill I. F.; Ibberson, Richard; Tocher, Derek A.","Single-crystal X-ray and neutron powder diffraction investigation of the phase transition in tetrachlorobenzene","Acta Crystallographica Section B","2006","62","2","287","295","10.1107/S0108768105042102","","neutron","","Neutron","","","","","","","","","","1.324","","","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2100451","3.81117","0.00004","10.53867","0.00004","9.57198","0.00003","90","","99.7088","0.0005","90","","378.949","0.004","200","2","200","2","","","","","","","","3","P 1 21/n 1","-P 2yn","14","1,2,4,5-tetrachlorobenzene - beta polymorph","1,2,4,5-tetrachlorobenzene","","- C6 Cl4 D2 -","- C6 Cl4 D2 -","- C12 Cl8 D4 -","2","0.5","SO5001","Barnett, Sarah A.; Broder, Charlotte K.; Shankland, Kenneth; David, Bill I. F.; Ibberson, Richard; Tocher, Derek A.","Single-crystal X-ray and neutron powder diffraction investigation of the phase transition in tetrachlorobenzene","Acta Crystallographica Section B","2006","62","2","287","295","10.1107/S0108768105042102","","neutron","","Neutron","","","","","","","","","","1.261","","","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2100452","3.85595","0.00005","10.61473","0.00006","9.59283","0.00004","90","","99.6884","0.0007","90","","387.033","0.006","295","2","295","2","","","","","","","","3","P 1 21/n 1","-P 2yn","14","1,2,4,5-tetrachlorobenzene - beta polymorph","1,2,4,5-tetrachlorobenzene","","- C6 Cl4 D2 -","- C6 Cl4 D2 -","- C12 Cl8 D4 -","2","0.5","SO5001","Barnett, Sarah A.; Broder, Charlotte K.; Shankland, Kenneth; David, Bill I. F.; Ibberson, Richard; Tocher, Derek A.","Single-crystal X-ray and neutron powder diffraction investigation of the phase transition in tetrachlorobenzene","Acta Crystallographica Section B","2006","62","2","287","295","10.1107/S0108768105042102","","neutron","","Neutron","","","","","","","","","","1.22","","","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2100453","4.66516","0.00004","4.66516","","12.23763","0.00021","90","","90","","90","","266.336","0.005","","","","","","","","","","","","3","P 4/m m m","-P 4 2","123","","","","- Ce1.86 In8 Rh -","- Ce1.858 In8 Rh -","- Ce1.858 In8 Rh -","1","0.0625","WS5027","E. G. Moshopoulou; R. M. Ibberson; J. L. Sarrao; J. D. Thompson; Z. Fisk","Structure of Ce~2~RhIn~8~: an example of complementary use of high-resolution neutron powder diffraction and reciprocal-space mapping to study complex materials","Acta Crystallographica Section B","2006","62","2","173","189","10.1107/S0108768106003314","powder diffraction","","","","","","","","","","","","","","","","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2100454","3.590966","0.000029","3.590966","","3.590966","","90","","90","","90","","46.3056","0.0004","","","","","","","","","","","","1","F m -3 m","-F 4 2 3","225","","","","- Rh -","- Rh -","- Rh4 -","4","0.0208333","WS5027","E. G. Moshopoulou; R. M. Ibberson; J. L. Sarrao; J. D. Thompson; Z. Fisk","Structure of Ce~2~RhIn~8~: an example of complementary use of high-resolution neutron powder diffraction and reciprocal-space mapping to study complex materials","Acta Crystallographica Section B","2006","62","2","173","189","10.1107/S0108768106003314","powder diffraction","","","","","","","","","","","","","","","","","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2100455","4.69074","0.00029","4.69074","","4.69074","","90","","90","","90","","103.211","0.006","","","","","","","","","","","","2","P m -3 m","-P 4 2 3","221","","","","- Ce In3 -","- Ce In3 -","- Ce In3 -","1","0.0208333","WS5027","E. G. Moshopoulou; R. M. Ibberson; J. L. Sarrao; J. D. Thompson; Z. Fisk","Structure of Ce~2~RhIn~8~: an example of complementary use of high-resolution neutron powder diffraction and reciprocal-space mapping to study complex materials","Acta Crystallographica Section B","2006","62","2","173","189","10.1107/S0108768106003314","powder diffraction","","","","","","","","","","","","","","","","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2100456","3.25094","0.00017","3.25094","","4.9474","0.0005","90","","90","","90","","52.287","0.006","","","","","","","","","","","","1","I 4/m m m","-I 4 2","139","","","","- In -","- In -","- In2 -","2","0.0625","WS5027","E. G. Moshopoulou; R. M. Ibberson; J. L. Sarrao; J. D. Thompson; Z. Fisk","Structure of Ce~2~RhIn~8~: an example of complementary use of high-resolution neutron powder diffraction and reciprocal-space mapping to study complex materials","Acta Crystallographica Section B","2006","62","2","173","189","10.1107/S0108768106003314","powder diffraction","","","","","","","","","","","","","","","","","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2100457","8.9007","0.001","5.8099","0.0007","10.2451","0.0013","90","","101.69","0.009","90","","518.81","0.11","180","","180","","","","","","","","","4","I 1 2/a 1","-I 2ya","15","","Dimethyl sulfate","","- C2 H6 O4 S -","- C2 H6 O4 S -","- C8 H24 O16 S4 -","4","0.5","WS5036","","","Acta Crystallographica, Section B","2006","62","2","280","286","10.1107/S0108768106001893","","","0.71073","MoKα","","0.0685","0.0435","","0.1194","0.1115","0.1194","","","","","","0.9572","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2100458","12.0568","0.0007","15.9176","0.001","5.8001","0.0004","90","","90","","90","","1113.13","0.12","220","","220","","","","","","","","","4","F d d 2","F 2 -2d","43","","dimethylsulfate","","- C2 H6 O4 S -","- C2 H6 O4 S -","- C16 H48 O32 S8 -","8","0.5","WS5036","","","Acta Crystallographica, Section B","2006","62","2","280","286","10.1107/S0108768106001893","","","0.71073","MoKα","","0.0407","0.0336","","0.0864","0.0842","0.0864","","","","","","0.9311","","","","has coordinates","277836","2022-09-14","17:02:02",""
"2100459","8.68731","0.00007","5.82756","0.00004","9.94376","0.00006","90","","100.44","0.0008","90","","495.076","0.005","5","","5","","","","","","","","","4","I2/a","-I 2ya","15","dimethyl sulphate","dimethyl sulfate","","- C2 D6 O4 S -","- C2 D6 O4 S -","- C8 D24 O16 S4 -","4","","WS5036","","","Acta Crystallographica, Section B","2006","62","2","280","286","10.1107/S0108768106001893","","neutron","","time-of-flightneutron","","","","","","","","","","1.64","","","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2100460","5.9642","0.0001","10.4125","0.0002","11.7403","0.0004","108.175","0.001","104.56","0.001","104.087","0.002","628.08","0.03","150","","293","2","","","","","","","","4","P 1","P 1","1","","(1R, 2S)-(-)-ephedrine acetate","","- C24 H38 N2 O6 -","- C24 H38 N2 O6 -","- C24 H38 N2 O6 -","1","1","BK5025","Edwin A Collier; Roger J Davey; Simon N Black; Ronald J Roberts","17 salts of ephedrine: crystal structures and packing analysis","Acta Crystallographica Section B","2006","62","3","498","505","10.1107/S0108768106012018","","","0.71073","mokα","","0.0736","0.0427","","","0.0902","0.102","","","","","","1.033","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2100461","5.829","0.0001","13.544","0.0004","21.7","0.0007","90","","90","","90","","1713.17","0.08","150","","293","2","","","","","","","","4","P 21 21 21","P 2ac 2ab","19","","(1R, 2S)-(-)-ephedrine adipate","","- C16 H25 N O5 -","- C16 H25 N O5 -","- C64 H100 N4 O20 -","4","1","BK5025","Edwin A Collier; Roger J Davey; Simon N Black; Ronald J Roberts","17 salts of ephedrine: crystal structures and packing analysis","Acta Crystallographica Section B","2006","62","3","498","505","10.1107/S0108768106012018","","","0.71073","MoKα","","0.0577","0.0405","","","0.0861","0.0943","","","","","","1.034","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2100462","5.7214","0.0003","20.8336","0.0011","6.9188","0.0005","90","","98.409","0.002","90","","815.84","0.08","150","","293","2","","","","","","","","5","P 1 21 1","P 2yb","4","","(1R, 2S)-(-)-ephedrine besylate","","- C16 H21 N O4 S -","- C16 H21 N O4 S -","- C32 H42 N2 O8 S2 -","2","1","BK5025","Edwin A Collier; Roger J Davey; Simon N Black; Ronald J Roberts","17 salts of ephedrine: crystal structures and packing analysis","Acta Crystallographica Section B","2006","62","3","498","505","10.1107/S0108768106012018","","","0.71073","MoKα","","0.1125","0.0554","","","0.0956","0.1127","","","","","","1.012","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2100463","5.7108","0.0001","34.0651","0.0007","6.659","0.0002","90","","90.09","","90","","1295.43","0.05","150","","293","2","","","","","","","","5","P 1 21 1","P 2yb","4","","(1R, 2S)-(-)-ephedrine edisylate","","- C22 H36 N2 O8 S2 -","- C22 H36 N2 O8 S2 -","- C44 H72 N4 O16 S4 -","2","1","BK5025","Edwin A Collier; Roger J Davey; Simon N Black; Ronald J Roberts","17 salts of ephedrine: crystal structures and packing analysis","Acta Crystallographica Section B","2006","62","3","498","505","10.1107/S0108768106012018","","","0.71073","MoKα","","0.1205","0.054","","","0.0965","0.1251","","","","","","0.984","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2100464","5.6851","0.0004","7.7047","0.0005","22.4819","0.0017","90","","90","","90","","984.75","0.12","150","","293","2","","","","","","","","4","P 21 21 21","P 2ac 2ab","19","","(1R, 2S)-(-)-ephedrine","","- C10 H15 N O -","- C10 H15 N O -","- C40 H60 N4 O4 -","4","1","BK5025","Edwin A Collier; Roger J Davey; Simon N Black; Ronald J Roberts","17 salts of ephedrine: crystal structures and packing analysis","Acta Crystallographica Section B","2006","62","3","498","505","10.1107/S0108768106012018","","","0.71073","MoKα","","0.1854","0.056","","","0.0878","0.1151","","","","","","0.963","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2100465","5.4877","0.0007","11.9057","0.0017","22.639","0.004","90","","90","","90","","1479.1","0.4","150","","293","2","","","","","","","","5","P 21 21 21","P 2ac 2ab","19","","(1R, 2S)-(-)-ephedrine esylate","","- C12 H21 N O4 S -","- C12 H21 N O4 S -","- C48 H84 N4 O16 S4 -","4","1","BK5025","Edwin A Collier; Roger J Davey; Simon N Black; Ronald J Roberts","17 salts of ephedrine: crystal structures and packing analysis","Acta Crystallographica Section B","2006","62","3","498","505","10.1107/S0108768106012018","","","0.71073","MoKα","","0.169","0.1023","","","0.2296","0.2643","","","","","","1.078","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2100466","9.5946","0.0004","6.0474","0.0003","10.8255","0.0005","90","","101.607","0.002","90","","615.28","0.05","150","","293","2","","","","","","","","4","P 1 21 1","P 2yb","4","","(1R, 2S)-(-)-ephedrine glycolate","","- C12 H19 N O4 -","- C12 H19 N O4 -","- C24 H38 N2 O8 -","2","1","BK5025","Edwin A Collier; Roger J Davey; Simon N Black; Ronald J Roberts","17 salts of ephedrine: crystal structures and packing analysis","Acta Crystallographica Section B","2006","62","3","498","505","10.1107/S0108768106012018","","","0.71073","MoKα","","0.067","0.0449","","","0.0873","0.0976","","","","","","1.081","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2100467","7.2557","0.0003","6.1228","0.0003","12.5486","0.0006","90","","102.223","0.002","90","","544.84","0.04","150","","293","2","","","","","","","","5","P 1 21 1","P 2yb","4","","(1R, 2S)-(-)-ephedrine hydrochloride","","- C10 H16 Cl N O -","- C10 H16 Cl N O -","- C20 H32 Cl2 N2 O2 -","2","1","BK5025","Edwin A Collier; Roger J Davey; Simon N Black; Ronald J Roberts","17 salts of ephedrine: crystal structures and packing analysis","Acta Crystallographica Section B","2006","62","3","498","505","10.1107/S0108768106012018","","","0.71073","MoKα","","0.0884","0.0657","","","0.1458","0.1558","","","","","","1.187","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2100468","7.3639","0.0004","11.2551","0.0006","24.1442","0.0016","90","","90","","90","","2001.1","0.2","150","","293","2","","","","","","","","4","C 2 2 21","C 2c 2","20","","(1R, 2S)-(-)-ephedrine hemihydrate","","- C10 H16 N O1.5 -","- C10 H16 N O1.5 -","- C80 H128 N8 O12 -","8","1","BK5025","Edwin A Collier; Roger J Davey; Simon N Black; Ronald J Roberts","17 salts of ephedrine: crystal structures and packing analysis","Acta Crystallographica Section B","2006","62","3","498","505","10.1107/S0108768106012018","","","0.71073","MoKα","","0.0618","0.042","","","0.0911","0.0999","","","","","","1.077","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2100469","6.1312","0.0006","9.1719","0.001","13.7393","0.0017","90","","100.909","0.004","90","","758.66","0.15","293","2","293","2","","","","","","","","4","P 1 21 1","P 2yb","4","","(1R, 2S)-(-)-ephedrine L-(-)-malate","","- C14 H21 N O6 -","- C14 H21 N O6 -","- C28 H42 N2 O12 -","2","1","BK5025","Edwin A Collier; Roger J Davey; Simon N Black; Ronald J Roberts","17 salts of ephedrine: crystal structures and packing analysis","Acta Crystallographica Section B","2006","62","3","498","505","10.1107/S0108768106012018","","","0.71073","MoKα","","0.1025","0.0598","","","0.1445","0.1851","","","","","","1.127","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2100470","5.637","0.0002","13.495","0.0005","20.525","0.0005","90","","90","","90","","1561.36","0.09","150","","293","2","","","","","","","","4","P 21 21 21","P 2ac 2ab","19","","(1R, 2S)-(-)-ephedrine maleate monohydrate","","- C14 H21 N O6 -","- C14 H21 N O6 -","- C56 H84 N4 O24 -","4","1","BK5025","Edwin A Collier; Roger J Davey; Simon N Black; Ronald J Roberts","17 salts of ephedrine: crystal structures and packing analysis","Acta Crystallographica Section B","2006","62","3","498","505","10.1107/S0108768106012018","","","0.71073","MoKα","","0.0462","0.0361","","","0.0859","0.0915","","","","","","1.052","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2100471","15.119","0.0014","5.784","0.0007","13.8788","0.0015","90","","105.765","0.007","90","","1168","0.2","150","","293","2","","","","","","","","4","C 1 2 1","C 2y","5","","(1R, 2S)-(-)-ephedrine malonate","","- C11.5 H17 N O3 -","- C11.5 H17 N O3 -","- C46 H68 N4 O12 -","4","1","BK5025","Edwin A Collier; Roger J Davey; Simon N Black; Ronald J Roberts","17 salts of ephedrine: crystal structures and packing analysis","Acta Crystallographica Section B","2006","62","3","498","505","10.1107/S0108768106012018","","","0.71073","MoKα","","0.1051","0.0563","","","0.1112","0.129","","","","","","1.063","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2100472","14.287","0.002","6.1075","0.0007","14.993","0.002","90","","93.211","0.006","90","","1306.2","0.3","150","","293","2","","","","","","","","5","C 1 2 1","C 2y","5","","(1R, 2S)-(-)-ephedrine mesylate","","- C11 H19 N O4 S -","- C11 H19 N O4 S -","- C44 H76 N4 O16 S4 -","4","1","BK5025","Edwin A Collier; Roger J Davey; Simon N Black; Ronald J Roberts","17 salts of ephedrine: crystal structures and packing analysis","Acta Crystallographica Section B","2006","62","3","498","505","10.1107/S0108768106012018","","","0.71073","MoKα","","0.0776","0.0478","","","0.1019","0.1193","","","","","","1.101","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2100473","5.5309","0.0004","6.8501","0.0006","15.6906","0.0013","90","","97.243","0.006","90","","589.73","0.08","150","","293","2","","","","","","","","4","P 1 21 1","P 2yb","4","","(1R, 2S)-(-)-ephedrine nitrate","","- C10 H16 N2 O4 -","- C10 H16 N2 O4 -","- C20 H32 N4 O8 -","2","1","BK5025","Edwin A Collier; Roger J Davey; Simon N Black; Ronald J Roberts","17 salts of ephedrine: crystal structures and packing analysis","Acta Crystallographica Section B","2006","62","3","498","505","10.1107/S0108768106012018","","","0.71073","MoKα","","0.0671","0.0437","","","0.092","0.1025","","","","","","1.067","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2100474","14.6992","0.001","5.6433","0.0004","15.2432","0.0014","90","","97.333","0.003","90","","1254.11","0.17","150","","293","2","","","","","","","","5","C 1 2 1","C 2y","5","","(1R, 2S)-(-)-ephedrine dihydrogen phosphate","","- C10 H18 N O5 P -","- C10 H18 N O5 P -","- C40 H72 N4 O20 P4 -","4","1","BK5025","Edwin A Collier; Roger J Davey; Simon N Black; Ronald J Roberts","17 salts of ephedrine: crystal structures and packing analysis","Acta Crystallographica Section B","2006","62","3","498","505","10.1107/S0108768106012018","","","0.71073","MoKα","","0.0689","0.051","","","0.1068","0.1194","","","","","","1.073","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2100475","30.9967","0.0017","6.9861","0.0004","5.617","0.0003","90","","93.354","0.003","90","","1214.26","0.12","150","","293","2","","","","","","","","5","C 1 2 1","C 2y","5","","(1R, 2S)-(-)-ephedrine bisulfate","","- C10 H17 N O5 S -","- C10 H17 N O5 S -","- C40 H68 N4 O20 S4 -","4","1","BK5025","Edwin A Collier; Roger J Davey; Simon N Black; Ronald J Roberts","17 salts of ephedrine: crystal structures and packing analysis","Acta Crystallographica Section B","2006","62","3","498","505","10.1107/S0108768106012018","","","0.71073","MoKα","","0.1501","0.0735","","","0.1049","0.1253","","","","","","1.116","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2100476","6.622","0.0002","7.462","0.0003","33.216","0.0015","90","","90","","90","","1641.31","0.11","150","","293","2","","","","","","","","4","P 21 21 21","P 2ac 2ab","19","","(1R, 2S)-(-)-ephedrine L-(+)-tartrate monohydrate","","- C14 H23 N O8 -","- C14 H23 N O8 -","- C56 H92 N4 O32 -","4","1","BK5025","Edwin A Collier; Roger J Davey; Simon N Black; Ronald J Roberts","17 salts of ephedrine: crystal structures and packing analysis","Acta Crystallographica Section B","2006","62","3","498","505","10.1107/S0108768106012018","","","0.71073","MoKα","","0.0676","0.0399","","","0.0765","0.0874","","","","","","1.032","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2100477","5.9373","0.0002","7.0594","0.0002","18.3791","0.0008","80.254","0.001","88.527","0.002","66.247","0.002","694.14","0.04","150","","293","2","","","","","","","","4","P 1","P 1","1","","(1R, 2S)-(-)-ephedrine L-(+)-tartrate trihydrate","","- C24 H42 N2 O11 -","- C24 H42 N2 O11 -","- C24 H42 N2 O11 -","1","1","BK5025","Edwin A Collier; Roger J Davey; Simon N Black; Ronald J Roberts","17 salts of ephedrine: crystal structures and packing analysis","Acta Crystallographica Section B","2006","62","3","498","505","10.1107/S0108768106012018","","","0.71073","MoKα","","0.1072","0.0979","","","0.2835","0.2946","","","","","","1.311","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2100478","5.7491","0.0002","7.1665","0.0002","42.0343","0.0009","90","","90","","90","","1731.85","0.09","150","","293","2","","","","","","","","5","P 21 21 21","P 2ac 2ab","19","","(1R, 2S)-(-)-ephedrine P-tosylate","","- C17 H23 N O4 S -","- C17 H23 N O4 S -","- C68 H92 N4 O16 S4 -","4","1","BK5025","Edwin A Collier; Roger J Davey; Simon N Black; Ronald J Roberts","17 salts of ephedrine: crystal structures and packing analysis","Acta Crystallographica Section B","2006","62","3","498","505","10.1107/S0108768106012018","","","0.71073","MoKα","","0.06","0.0431","","","0.0914","0.0993","","","","","","1.04","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2100479","5.54","0.001","41.653","0.006","12.025","0.002","90","","90.33","0.01","90","","2774.8","0.8","295","1","295","1","","","","","","","","3","P 1 21 1","P 2yb","4","","S,S-1,2-dicyclohexylethane-1,2-diol","","- C14 H26 O2 -","- C14 H26 O2 -","- C112 H208 O16 -","8","4","DE5024","Patrick, Brian O.; Brock, Carolyn Pratt","S,S-1,2-Dicyclohexylethane-1,2-diol and its racemic compound: a striking exception to Wallach's rule","Acta Crystallographica, Section B: Structural Science","2006","62","3","488","497","10.1107/S0108768106000620","","","0.71073","MoKα","","0.084","0.056","","","0.13","0.144","","","","","","1.09","","","","has coordinates","210925","2020-10-21","18:00:00",""
"2100480","5.4816","0.0006","41.262","0.006","11.954","0.002","90","","90.39","0.01","90","","2703.7","0.7","173","2","173","2","","","","","","","","3","P 1 21 1","P 2yb","4","","S,S-1,2-dicyclohexylethane-1,2-diol","","- C14 H26 O2 -","- C14 H26 O2 -","- C112 H208 O16 -","8","4","DE5024","Patrick, Brian O.; Brock, Carolyn Pratt","S,S-1,2-Dicyclohexylethane-1,2-diol and its racemic compound: a striking exception to Wallach's rule","Acta Crystallographica, Section B: Structural Science","2006","62","3","488","497","10.1107/S0108768106000620","","","0.71073","MoKα","","0.062","0.042","","","0.082","0.089","","","","","","1.03","","","","has coordinates","210925","2020-10-21","18:00:00",""
"2100481","23.153","0.005","11.852","0.003","10.926","0.002","90","","104.64","0.02","90","","2900.9","1.1","295","1","295","1","","","","","","","","3","C 1 2/c 1","-C 2yc","15","","rac-1,2-dicyclohexylethane-1,2-diol","","- C14 H26 O2 -","- C14 H26 O2 -","- C112 H208 O16 -","8","1","DE5024","Patrick, Brian O.; Brock, Carolyn Pratt","S,S-1,2-Dicyclohexylethane-1,2-diol and its racemic compound: a striking exception to Wallach's rule","Acta Crystallographica, Section B: Structural Science","2006","62","3","488","497","10.1107/S0108768106000620","","","0.71073","MoKα","","0.091","0.068","","","0.189","0.208","","","","","","1.13","","","","has coordinates,has disorder","210925","2020-10-21","18:00:00",""
"2100482","23.161","0.005","11.584","0.003","10.973","0.002","90","","106.1","0.02","90","","2828.6","1.1","173","1","173","1","","","","","","","Synthesized in the laboratory of D. S. Matteson","3","C 1 2/c 1","-C 2yc","15","","rac-1,2-dicyclohexylethane-1,2-diol","","- C14 H26 O2 -","- C14 H26 O2 -","- C112 H208 O16 -","8","1","DE5024","Patrick, Brian O.; Brock, Carolyn Pratt","S,S-1,2-Dicyclohexylethane-1,2-diol and its racemic compound: a striking exception to Wallach's rule","Acta Crystallographica, Section B: Structural Science","2006","62","3","488","497","10.1107/S0108768106000620","","","0.71073","MoKα","","0.064","0.047","","","0.109","0.118","","","","","","1.06","","","","has coordinates,has disorder","210925","2020-10-21","18:00:00",""
"2100483","6.0867","0.0001","6.0867","0.0001","8.4958","0.0004","90","","90","","90","","314.752","0.017","15","1","","","","","","","","","","3","I -4","I -4","82","","","","- C5 H12 O4 -","- C5 H12 O4 -","- C10 H24 O8 -","2","0.25","LB5001","Elizabeth A.Zhurova; Vladimir G. Tsirelson; Vladimir V. Zhurov; Adam I. Stash; A. Alan Pinkerton","Chemical bonding in pentaerythritol at very low temperature or at high pressure: an experimental and theoretical study","Acta Crystallographica Section B","2006","62","3","513","520","10.1107/S0108768106008329","","","0.71073","MoKα","","","0.0118","","","","0.0116","","","","","","1.508","","","","has coordinates,has Fobs","192320","2020-10-21","18:00:00",""
"2100484","15.0954","0.0012","15.0954","0.0012","11.8825","0.0008","90","","90","","120","","2344.9","0.3","120","","293","","","","","","","","","4","P 3 2 1","P 3 2""","150","","","","- Ag14.52 Cu1.48 S11 Sb2 -","- Ag14.52 Cu1.48 S11 Sb2 -","- Ag58.08 Cu5.92 S43.9999 Sb8 -","4","0.666667","LC5045","M. Evain; L. Bindi; S. Menchetti","Structural complexity in minerals: twinning, polytypism and disorder in the crystal structure of polybasite, (Ag,Cu)~16~(Sb,As)~2~S~11~","Acta Crystallographica Section B","2006","62","3","447","456","10.1107/S010876810600975X","","","0.71069","MoKα","","0.045","0.0359","","","0.0448","0.0458","","","","","","1.41","","","","has coordinates","176432","2020-10-21","18:00:00",""
"2100485","26.188","0.003","15.1199","0.0018","23.784","0.003","90","","90","","90","","9418","2","100","","293","","","","","","","","","4","C 1 2/c 1","-C 2yc","15","","","","- Ag14.814 Cu1.186 S11 Sb2 -","- Ag14.8145 Cu1.1855 S11 Sb2 -","- Ag237.032 Cu18.968 S176 Sb32 -","16","2","LC5045","M. Evain; L. Bindi; S. Menchetti","Structural complexity in minerals: twinning, polytypism and disorder in the crystal structure of polybasite, (Ag,Cu)~16~(Sb,As)~2~S~11~","Acta Crystallographica Section B","2006","62","3","447","456","10.1107/S010876810600975X","","","0.71069","MoKα","","0.0649","0.05","","","0.0562","0.0574","","","","","","1.48","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2100486","7.2527","0.0009","24.951","0.003","9.8959","0.001","90","","106.645","0.008","90","","1715.7","0.4","173","","173","","","","","","","","","3","P21/c(\a0\g)00","","","","","","- C22 H20 O3 -","- C22 H20 O3 -","- C88 H80 O12 -","4","","OG5016","Cyril A. Fuhre; Kurt Schenk; Robert Häner; Gervais Chapuis; Nicolas Guiblin; Helen Stoeckli-Evans","The incommensurately modulated structure of a tricyclic natural-product-like compound of empirical formula C~22~H~20~O~3~","Acta Crystallographica Section B","2006","62","3","506","512","10.1107/S010876810600930X","","","0.71069","MoKα","","0.1411","0.0386","","","0.0706","0.0865","","","","","","0.79","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2100487","8.4637","0.0013","6.0176","0.001","10.1812","0.0016","90","","105.747","0.003","90","","499.08","0.14","295","2","295","2","","","","","","","","5","P 1 21/n 1","-P 2yn","14","","trans-dichlorodi(dimethylsulphide)platinum(II)","","- C4 H12 Cl2 Pt S2 -","- C4 H12 Cl2 Pt S2 -","- C8 H24 Cl4 Pt2 S4 -","2","0.5","RY5001","Hansson, Christian; Carlson, Stefan; Giveen, Deborah; Johansson, Maria; Yong, Shen; Oskarsson, Åke","<i>Cis</i>/<i>trans</i> isomers of Pt<i>X</i>~2~<i>L</i>~2~ (<i>X</i> = halogen, <i>L</i> = neutral ligand); the crystal structure of <i>trans</i>-dichlorobis(dimethyl sulfide)platinum(II) and the pressure dependence of its unit-cell dimensions","Acta Crystallographica Section B","2006","62","3","474","479","10.1107/S0108768106004629","","","0.71073","MoKα","","0.0776","0.0455","","","0.0989","0.1094","","","","","","0.963","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2100488","10.2175","0.0008","6.0353","0.0006","8.486","0.0007","90","","105.716","0.006","90","","503.73","0.08","295","2","295","2","","","","","","","","5","P 1 21/n 1","-P 2yn","14","","trans-bis(dimethyl sulphide)platinum dichloride.","","- C4 H12 Cl2 Pt S2 -","- Pt2 -","- Pt4 -","2","0.5","RY5001","Hansson, Christian; Carlson, Stefan; Giveen, Deborah; Johansson, Maria; Yong, Shen; Oskarsson, Åke","<i>Cis</i>/<i>trans</i> isomers of Pt<i>X</i>~2~<i>L</i>~2~ (<i>X</i> = halogen, <i>L</i> = neutral ligand); the crystal structure of <i>trans</i>-dichlorobis(dimethyl sulfide)platinum(II) and the pressure dependence of its unit-cell dimensions","Acta Crystallographica Section B","2006","62","3","474","479","10.1107/S0108768106004629","","","0.9249","synchrotron","","","","","","","","","","3.23","","","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2100489","8.407","0.0006","6.0038","0.0005","10.1607","0.0009","90","","105.829","0.007","90","","493.4","0.07","295","2","295","","","","","","","","","5","P 1 21/n 1","-P 2yn","14","","trans-bis(dimethyl sulphide)platinum dichloride.","","- C4 H12 Cl2 Pt S2 -","- Pt2 -","- Pt4 -","2","0.5","RY5001","Hansson, Christian; Carlson, Stefan; Giveen, Deborah; Johansson, Maria; Yong, Shen; Oskarsson, Åke","<i>Cis</i>/<i>trans</i> isomers of Pt<i>X</i>~2~<i>L</i>~2~ (<i>X</i> = halogen, <i>L</i> = neutral ligand); the crystal structure of <i>trans</i>-dichlorobis(dimethyl sulfide)platinum(II) and the pressure dependence of its unit-cell dimensions","Acta Crystallographica Section B","2006","62","3","474","479","10.1107/S0108768106004629","","","0.9249","synchrotron","","","","","","","","","","3.16","","","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2100490","8.3155","0.0009","5.9607","0.0008","10.1123","0.0013","90","","106.021","0.011","90","","481.76","0.11","295","2","295","2","","","","","","","","5","P 1 21/n 1","-P 2yn","14","","trans-bis(dimethyl sulphide)platinum dichloride.","","- C4 H12 Cl2 Pt S2 -","- Pt2 -","- Pt4 -","2","0.5","RY5001","Hansson, Christian; Carlson, Stefan; Giveen, Deborah; Johansson, Maria; Yong, Shen; Oskarsson, Åke","<i>Cis</i>/<i>trans</i> isomers of Pt<i>X</i>~2~<i>L</i>~2~ (<i>X</i> = halogen, <i>L</i> = neutral ligand); the crystal structure of <i>trans</i>-dichlorobis(dimethyl sulfide)platinum(II) and the pressure dependence of its unit-cell dimensions","Acta Crystallographica Section B","2006","62","3","474","479","10.1107/S0108768106004629","","","0.9249","synchrotron","","","","","","","","","","4.63","","","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2100491","8.1889","0.0008","5.905","0.0006","10.01","0.0011","90","","106.349","0.008","90","","464.47","0.09","295","2","295","2","","","","","","","","5","P 1 21/n 1","-P 2yn","14","","trans-bis(dimethyl sulphide)platinum dichloride.","","- C4 H12 Cl2 Pt S2 -","- Pt2 -","- Pt4 -","2","0.5","RY5001","Hansson, Christian; Carlson, Stefan; Giveen, Deborah; Johansson, Maria; Yong, Shen; Oskarsson, Åke","<i>Cis</i>/<i>trans</i> isomers of Pt<i>X</i>~2~<i>L</i>~2~ (<i>X</i> = halogen, <i>L</i> = neutral ligand); the crystal structure of <i>trans</i>-dichlorobis(dimethyl sulfide)platinum(II) and the pressure dependence of its unit-cell dimensions","Acta Crystallographica Section B","2006","62","3","474","479","10.1107/S0108768106004629","","","0.9249","","","","","","","","","","","3.77","","","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2100492","7.9633","0.0013","5.7915","0.0008","9.8203","0.0012","90","","106.933","0.01","90","","433.27","0.11","295","2","295","","","","","","","","","5","P 1 21/n 1","-P 2yn","14","","trans-bis(dimethyl sulphide)platinum dichloride.","","- C4 H12 Cl2 Pt S2 -","- Pt2 -","- Pt4 -","2","0.5","RY5001","Hansson, Christian; Carlson, Stefan; Giveen, Deborah; Johansson, Maria; Yong, Shen; Oskarsson, Åke","<i>Cis</i>/<i>trans</i> isomers of Pt<i>X</i>~2~<i>L</i>~2~ (<i>X</i> = halogen, <i>L</i> = neutral ligand); the crystal structure of <i>trans</i>-dichlorobis(dimethyl sulfide)platinum(II) and the pressure dependence of its unit-cell dimensions","Acta Crystallographica Section B","2006","62","3","474","479","10.1107/S0108768106004629","","","0.9249","synchrotron","","","","","","","","","","4.74","","","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2100493","7.8667","0.0012","5.7418","0.0007","9.7349","0.0011","90","","107.299","0.009","90","","419.83","0.1","295","2","295","","","","","","","","","5","P 1 21/n 1","-P 2yn","14","","trans-bis(dimethyl sulphide)platinum dichloride.","","- C4 H12 Cl2 Pt S2 -","- Pt2 -","- Pt4 -","2","0.5","RY5001","Hansson, Christian; Carlson, Stefan; Giveen, Deborah; Johansson, Maria; Yong, Shen; Oskarsson, Åke","<i>Cis</i>/<i>trans</i> isomers of Pt<i>X</i>~2~<i>L</i>~2~ (<i>X</i> = halogen, <i>L</i> = neutral ligand); the crystal structure of <i>trans</i>-dichlorobis(dimethyl sulfide)platinum(II) and the pressure dependence of its unit-cell dimensions","Acta Crystallographica Section B","2006","62","3","474","479","10.1107/S0108768106004629","","","0.9249","synchrotron","","","","","","","","","","4.47","","","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2100494","7.8065","0.0007","5.7061","0.0004","9.6871","0.0007","90","","107.409","0.006","90","","411.74","0.06","295","2","295","","","","","","","","","5","P 1 21/n 1","-P 2yn","14","","trans-bis(dimethyl sulphide)platinum dichloride.","","- C4 H12 Cl2 Pt S2 -","- Pt2 -","- Pt4 -","2","0.5","RY5001","Hansson, Christian; Carlson, Stefan; Giveen, Deborah; Johansson, Maria; Yong, Shen; Oskarsson, Åke","<i>Cis</i>/<i>trans</i> isomers of Pt<i>X</i>~2~<i>L</i>~2~ (<i>X</i> = halogen, <i>L</i> = neutral ligand); the crystal structure of <i>trans</i>-dichlorobis(dimethyl sulfide)platinum(II) and the pressure dependence of its unit-cell dimensions","Acta Crystallographica Section B","2006","62","3","474","479","10.1107/S0108768106004629","","","0.9249","synchrotron","","","","","","","","","","3.1","","","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2100495","7.7447","0.0007","5.6735","0.0005","9.6219","0.0007","90","","107.559","0.007","90","","403.08","0.06","295","2","295","","","","","","","","","5","P 1 21/n 1","-P 2yn","14","","trans-bis(dimethyl sulphide)platinum dichloride.","","- C4 H12 Cl2 Pt S2 -","- Pt2 -","- Pt4 -","2","0.5","RY5001","Hansson, Christian; Carlson, Stefan; Giveen, Deborah; Johansson, Maria; Yong, Shen; Oskarsson, Åke","<i>Cis</i>/<i>trans</i> isomers of Pt<i>X</i>~2~<i>L</i>~2~ (<i>X</i> = halogen, <i>L</i> = neutral ligand); the crystal structure of <i>trans</i>-dichlorobis(dimethyl sulfide)platinum(II) and the pressure dependence of its unit-cell dimensions","Acta Crystallographica Section B","2006","62","3","474","479","10.1107/S0108768106004629","","","0.9249","synchrotron","","","","","","","","","","3.19","","","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2100496","7.6626","0.0007","5.6223","0.0004","9.5448","0.0007","90","","107.815","0.007","90","","391.49","0.06","295","2","295","","","","","","","","","5","P 1 21/n 1","-P 2yn","14","","trans-bis(dimethyl sulphide)platinum dichloride.","","- C4 H12 Cl2 Pt S2 -","- Pt2 -","- Pt4 -","2","0.5","RY5001","Hansson, Christian; Carlson, Stefan; Giveen, Deborah; Johansson, Maria; Yong, Shen; Oskarsson, Åke","<i>Cis</i>/<i>trans</i> isomers of Pt<i>X</i>~2~<i>L</i>~2~ (<i>X</i> = halogen, <i>L</i> = neutral ligand); the crystal structure of <i>trans</i>-dichlorobis(dimethyl sulfide)platinum(II) and the pressure dependence of its unit-cell dimensions","Acta Crystallographica Section B","2006","62","3","474","479","10.1107/S0108768106004629","","","0.9249","synchrotron","","","","","","","","","","3.08","","","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2100497","7.6343","0.0008","5.6073","0.0004","9.5122","0.0007","90","","107.911","0.007","90","","387.46","0.06","295","2","295","","","","","","","","","5","P 1 21/n 1","-P 2yn","14","","trans-bis(dimethyl sulphide)platinum dichloride.","","- C4 H12 Cl2 Pt S2 -","- Pt2 -","- Pt4 -","2","0.5","RY5001","Hansson, Christian; Carlson, Stefan; Giveen, Deborah; Johansson, Maria; Yong, Shen; Oskarsson, Åke","<i>Cis</i>/<i>trans</i> isomers of Pt<i>X</i>~2~<i>L</i>~2~ (<i>X</i> = halogen, <i>L</i> = neutral ligand); the crystal structure of <i>trans</i>-dichlorobis(dimethyl sulfide)platinum(II) and the pressure dependence of its unit-cell dimensions","Acta Crystallographica Section B","2006","62","3","474","479","10.1107/S0108768106004629","","","0.9249","synchrotron","","","","","","","","","","3.02","","","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2100498","7.5999","0.0007","5.5911","0.0004","9.4814","0.0007","90","","107.995","0.007","90","","383.17","0.06","295","2","295","","","","","","","","","5","P 1 21/n 1","-P 2yn","14","","trans-bis(dimethyl sulphide)platinum dichloride.","","- C4 H12 Cl2 Pt S2 -","- Pt2 -","- Pt4 -","2","0.5","RY5001","Hansson, Christian; Carlson, Stefan; Giveen, Deborah; Johansson, Maria; Yong, Shen; Oskarsson, Åke","<i>Cis</i>/<i>trans</i> isomers of Pt<i>X</i>~2~<i>L</i>~2~ (<i>X</i> = halogen, <i>L</i> = neutral ligand); the crystal structure of <i>trans</i>-dichlorobis(dimethyl sulfide)platinum(II) and the pressure dependence of its unit-cell dimensions","Acta Crystallographica Section B","2006","62","3","474","479","10.1107/S0108768106004629","","","0.9249","synchrotron","","","","","","","","","","2.69","","","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2100499","7.5511","0.0007","5.5626","0.0004","9.4311","0.0007","90","","108.221","0.008","90","","376.28","0.06","295","2","295","","","","","","","","","5","P 1 21/n 1","-P 2yn","14","","trans-bis(dimethyl sulphide)platinum dichloride.","","- C4 H12 Cl2 Pt S2 -","- Pt2 -","- Pt4 -","2","0.5","RY5001","Hansson, Christian; Carlson, Stefan; Giveen, Deborah; Johansson, Maria; Yong, Shen; Oskarsson, Åke","<i>Cis</i>/<i>trans</i> isomers of Pt<i>X</i>~2~<i>L</i>~2~ (<i>X</i> = halogen, <i>L</i> = neutral ligand); the crystal structure of <i>trans</i>-dichlorobis(dimethyl sulfide)platinum(II) and the pressure dependence of its unit-cell dimensions","Acta Crystallographica Section B","2006","62","3","474","479","10.1107/S0108768106004629","","","0.9249","synchrotron","","","","","","","","","","2.23","","","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2100500","7.5316","0.0007","5.553","0.0004","9.4148","0.0008","90","","108.253","0.008","90","","373.94","0.06","295","2","295","","","","","","","","","5","P 1 21/n 1","-P 2yn","14","","trans-bis(dimethyl sulphide)platinum dichloride.","","- C4 H12 Cl2 Pt S2 -","- Pt2 -","- Pt4 -","2","0.5","RY5001","Hansson, Christian; Carlson, Stefan; Giveen, Deborah; Johansson, Maria; Yong, Shen; Oskarsson, Åke","<i>Cis</i>/<i>trans</i> isomers of Pt<i>X</i>~2~<i>L</i>~2~ (<i>X</i> = halogen, <i>L</i> = neutral ligand); the crystal structure of <i>trans</i>-dichlorobis(dimethyl sulfide)platinum(II) and the pressure dependence of its unit-cell dimensions","Acta Crystallographica Section B","2006","62","3","474","479","10.1107/S0108768106004629","","","0.9249","synchrotron","","","","","","","","","","2.04","","","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2100501","7.5335","0.0008","5.5545","0.0004","9.4126","0.0009","90","","108.256","0.009","90","","374.04","0.06","295","2","295","","","","","","","","","5","P 1 21/n 1","-P 2yn","14","","trans-bis(dimethyl sulphide)platinum dichloride.","","- C4 H12 Cl2 Pt S2 -","- Pt2 -","- Pt4 -","2","0.5","RY5001","Hansson, Christian; Carlson, Stefan; Giveen, Deborah; Johansson, Maria; Yong, Shen; Oskarsson, Åke","<i>Cis</i>/<i>trans</i> isomers of Pt<i>X</i>~2~<i>L</i>~2~ (<i>X</i> = halogen, <i>L</i> = neutral ligand); the crystal structure of <i>trans</i>-dichlorobis(dimethyl sulfide)platinum(II) and the pressure dependence of its unit-cell dimensions","Acta Crystallographica Section B","2006","62","3","474","479","10.1107/S0108768106004629","","","0.9249","synchrotron","","","","","","","","","","2.39","","","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2100502","4.001","0.004","25.09","0.03","12.94","0.011","90","","93.65","0.08","90","","1296","2","295","2","295","2","","","","","","","","4","P 1 21/n 1","-P 2yn","14","","","","- C15 H16 N2 O2 -","- C15 H16 N2 O2 -","- C60 H64 N8 O8 -","4","1","SN5027","Sharif, Shasad; Powell, Douglas R.; Schagen, David; Steiner, Thomas; Toney, Michael D.; Fogle, Emily; Limbach, Hans-Heinrich","X-ray crystallographic structures of enamine and amine Schiff bases of pyridoxal and its 1:1 hydrogen-bonded complexes with benzoic acid derivatives: evidence for coupled inter- and intramolecular proton transfer","Acta Crystallographica Section B","2006","62","3","480","487","10.1107/S0108768105040590","","","0.71073","MoKα","","0.2658","0.076","","","0.1508","0.214","","","","","","1.004","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2100503","7.683","0.005","12.188","0.006","12.562","0.006","114.88","0.04","99.61","0.05","96.03","0.05","1031.8","1.1","295","2","295","2","","","","","","","","4","P -1","-P 1","2","","","","- C22 H21 N3 O6 -","- C22 H21 N3 O6 -","- C44 H42 N6 O12 -","2","1","SN5027","Sharif, Shasad; Powell, Douglas R.; Schagen, David; Steiner, Thomas; Toney, Michael D.; Fogle, Emily; Limbach, Hans-Heinrich","X-ray crystallographic structures of enamine and amine Schiff bases of pyridoxal and its 1:1 hydrogen-bonded complexes with benzoic acid derivatives: evidence for coupled inter- and intramolecular proton transfer","Acta Crystallographica Section B","2006","62","3","480","487","10.1107/S0108768105040590","","","0.71073","MoKα","","0.0837","0.0493","","","0.1268","0.1534","","","","","","1.003","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2100504","11.046","0.002","4.8739","0.0008","18.027","0.003","90","","106.728","0.005","90","","929.5","0.3","295","2","295","2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","","","- C9 H12 N2 O2 -","- C9 H12 N2 O2 -","- C36 H48 N8 O8 -","4","1","SN5027","Sharif, Shasad; Powell, Douglas R.; Schagen, David; Steiner, Thomas; Toney, Michael D.; Fogle, Emily; Limbach, Hans-Heinrich","X-ray crystallographic structures of enamine and amine Schiff bases of pyridoxal and its 1:1 hydrogen-bonded complexes with benzoic acid derivatives: evidence for coupled inter- and intramolecular proton transfer","Acta Crystallographica Section B","2006","62","3","480","487","10.1107/S0108768105040590","","","0.71073","MoKα","","0.057","0.0507","","","0.1419","0.1472","","","","","","1.022","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2100505","7.113","0.002","11.797","0.003","18.314","0.005","90","","94.644","0.007","90","","1531.7","0.7","100","2","100","2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","","","- C16 H17 N3 O6 -","- C16 H17 N3 O6 -","- C64 H68 N12 O24 -","4","1","SN5027","Sharif, Shasad; Powell, Douglas R.; Schagen, David; Steiner, Thomas; Toney, Michael D.; Fogle, Emily; Limbach, Hans-Heinrich","X-ray crystallographic structures of enamine and amine Schiff bases of pyridoxal and its 1:1 hydrogen-bonded complexes with benzoic acid derivatives: evidence for coupled inter- and intramolecular proton transfer","Acta Crystallographica Section B","2006","62","3","480","487","10.1107/S0108768105040590","","","0.71073","MoKα","","0.0395","0.0364","","","0.0951","0.0975","","","","","","1.003","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2100506","5.60549","0.00003","5.605486","","31.1417","0.0002","90","","90","","120","","847.42","0.01","","","","","","","","","","","","5","R -3 :H","-R 3","148","","","","- C2 Ca F6 O6 S2 -","- C2 Ca F5.99994 O5.99994 S2 -","- C6 Ca3 F17.9998 O17.9998 S6 -","3","0.166667","SN5032","Dinnebier, Robert; Sofina, Natalia; Hildebrandt, Lars; Jansen, Martin","Crystal structures of the trifluoromethyl sulfonates M(SO~3~CF~3~)~2~ (M = Mg, Ca, Ba, Zn, Cu) from synchrotron X-ray powder diffraction data","Acta Crystallographica, Section B: Structural Science","2006","62","3","467","473","10.1107/s0108768106009517","","","0.69953","synchrotron","","","","","","","","","","2.29","","","","","","","has coordinates","210924","2020-10-21","18:00:00",""
"2100507","4.98965","0.00019","10.7668","0.0004","4.82189","0.00017","103.523","0.003","118.085","0.003","79.459","0.003","221.402","0.014","","","","","","","","","","","","5","P -1","-P 1","2","","","","- C2 Cu F6 O6 S2 -","- C2 Cu F6 O6 S2 -","- C2 Cu F6 O6 S2 -","1","0.5","SN5032","Dinnebier, Robert; Sofina, Natalia; Hildebrandt, Lars; Jansen, Martin","Crystal structures of the trifluoromethyl sulfonates M(SO~3~CF~3~)~2~ (M = Mg, Ca, Ba, Zn, Cu) from synchrotron X-ray powder diffraction data","Acta Crystallographica, Section B: Structural Science","2006","62","3","467","473","10.1107/s0108768106009517","","","0.24804","synchrotron","","","","","","","","","","1.29","","","","","","","has coordinates","210924","2020-10-21","18:00:00",""
"2100508","4.97873","0.00006","4.97873","","31.3165","0.0007","90","","90","","120","","672.27","0.06","","","","","","","","","","","","5","R -3 :H","-R 3","148","","","","- C2 F6 O6 S2 Zn -","- C2 F5.99994 O5.99994 S2 Zn -","- C6 F17.9998 O17.9998 S6 Zn3 -","3","0.166667","SN5032","Dinnebier, Robert; Sofina, Natalia; Hildebrandt, Lars; Jansen, Martin","Crystal structures of the trifluoromethyl sulfonates M(SO~3~CF~3~)~2~ (M = Mg, Ca, Ba, Zn, Cu) from synchrotron X-ray powder diffraction data","Acta Crystallographica, Section B: Structural Science","2006","62","3","467","473","10.1107/s0108768106009517","","","0.24804","synchrotron","","","","","","","","","","1.06","","","","","","","has coordinates","210924","2020-10-21","18:00:00",""
"2100509","5.0494","0.0005","5.0494","","31.033","0.002","90","","90","","120","","685.23","0.09","","","","","","","","","","","","5","R -3 :H","-R 3","148","","","","- C2 F6 Mg O6 S2 -","- C2 F5.99994 Mg O5.99994 S2 -","- C6 F17.9998 Mg3 O17.9998 S6 -","3","0.166667","SN5032","Dinnebier, Robert; Sofina, Natalia; Hildebrandt, Lars; Jansen, Martin","Crystal structures of the trifluoromethyl sulfonates M(SO~3~CF~3~)~2~ (M = Mg, Ca, Ba, Zn, Cu) from synchrotron X-ray powder diffraction data","Acta Crystallographica, Section B: Structural Science","2006","62","3","467","473","10.1107/s0108768106009517","","","","","","","","","","","","","","","","","","","","","has coordinates","210924","2020-10-21","18:00:00",""
"2100510","21.7505","0.001","4.90797","0.00011","9.6949","0.0003","90","","100.379","0.003","90","","1018.01","0.06","","","","","","","","","","","","5","I 1 2/a 1","-I 2ya","15","","","","- C2 Ba F6 O6 S2 -","- C2 Ba F6 O6 S2 -","- C8 Ba4 F24 O24 S8 -","4","0.5","SN5032","Dinnebier, Robert; Sofina, Natalia; Hildebrandt, Lars; Jansen, Martin","Crystal structures of the trifluoromethyl sulfonates M(SO~3~CF~3~)~2~ (M = Mg, Ca, Ba, Zn, Cu) from synchrotron X-ray powder diffraction data","Acta Crystallographica, Section B: Structural Science","2006","62","3","467","473","10.1107/s0108768106009517","","","","","","","","","","","","","","","","","","","","","has coordinates","210924","2020-10-21","18:00:00",""
"2100511","20.416","0.006","6.4987","0.0015","4.9294","0.0019","90","","90.26","0.03","90","","654","0.4","298","","298","","","","","","","","","3","C2/c(0\b0)s0","","","sodium trisilicate","","","- Na2 O7 Si3 -","- Na2 O8 Si4 -","- Na8 O32 Si16 -","4","","SN5035","Krüger, Hannes; Kahlenberg, Volker; Friese, Karen","Na~2~Si~3~O~7~: an incommensurate structure with crenel-type modulation functions, refined from a twinned crystal","Acta Crystallographica Section B","2006","62","3","440","446","10.1107/S010876810600663X","","","0.71073","MoKα","","0.1124","0.073","","","0.061","0.0651","","","","","","2.3","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2100512","8.44114","0.00011","8.44114","0.00011","8.44114","0.00011","90","","90","","90","","601.455","0.014","298","","298","","","","","","","","","4","F m -3 m","-F 4 2 3","225","","","","- Ba2 Nb O6 Y -","- Ba2 Nb O6 Y -","- Ba8 Nb4 O24 Y4 -","4","0.0208333","WS5031","Barnes, Paris W.; Lufaso, Michael W.; Woodward, Patrick M.","Structure determination of <i>A</i>~2~<i>M</i>^3+^TaO~6~ and <i>A</i>~2~<i>M</i>^3+^NbO~6~ ordered perovskites: octahedral tilting and pseudosymmetry","Acta Crystallographica Section B","2006","62","3","384","396","10.1107/S0108768106002448","","neutron","1.5403","neutron","","","","","","","","","","1.01","","","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2100513","5.37706","0.00009","5.41557","0.00009","7.6255","0.00013","90","","89.97","0.004","90","","222.053","0.006","298","","298","","","","","","","","","4","P 1 21/n 1","-P 2yn","14","","","","- Al Ca2 Nb O6 -","- Al Ca2 Nb O6 -","- Al2 Ca4 Nb2 O12 -","2","0.5","WS5031","Barnes, Paris W.; Lufaso, Michael W.; Woodward, Patrick M.","Structure determination of <i>A</i>~2~<i>M</i>^3+^TaO~6~ and <i>A</i>~2~<i>M</i>^3+^NbO~6~ ordered perovskites: octahedral tilting and pseudosymmetry","Acta Crystallographica Section B","2006","62","3","384","396","10.1107/S0108768106002448","","neutron","1.5403","neutron","","","","","","","","","","1.22","","","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2100514","5.42609","0.00008","5.49922","0.00007","7.71863","0.00011","90","","90.017","0.006","90","","230.318","0.006","","","298","","","","","","","","","4","P 1 21/n 1","-P 2yn","14","","","","- Ca2 Cr O6 Ta -","- Ca2 Cr O6 Ta -","- Ca4 Cr2 O12 Ta2 -","2","0.5","WS5031","Barnes, Paris W.; Lufaso, Michael W.; Woodward, Patrick M.","Structure determination of <i>A</i>~2~<i>M</i>^3+^TaO~6~ and <i>A</i>~2~<i>M</i>^3+^NbO~6~ ordered perovskites: octahedral tilting and pseudosymmetry","Acta Crystallographica Section B","2006","62","3","384","396","10.1107/S0108768106002448","","neutron","1.8857","neutron","","","","","","","","","","1.29","","","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2100515","5.57516","0.00018","5.57516","","7.8808","0.0005","90","","90","","90","","244.954","0.017","298","","298","","","","","","","","","4","I 4/m","-I 4","87","","","","- Cr O6 Sr2 Ta -","- Cr1.01 O6 Sr2 Ta1.01 -","- Cr2.02 O12 Sr4 Ta2.02 -","2","0.125","WS5031","Barnes, Paris W.; Lufaso, Michael W.; Woodward, Patrick M.","Structure determination of <i>A</i>~2~<i>M</i>^3+^TaO~6~ and <i>A</i>~2~<i>M</i>^3+^NbO~6~ ordered perovskites: octahedral tilting and pseudosymmetry","Acta Crystallographica Section B","2006","62","3","384","396","10.1107/S0108768106002448","","neutron","1.8857","neutron","","","","","","","","","","1.61","","","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2100516","5.57539","0.00011","5.57539","","7.8949","0.0002","90","","90","","90","","245.413","0.008","298","","298","","","","","","","","","4","I 4/m","-I 4","87","","","","- Ga O6 Sr2 Ta -","- Ga O6 Sr2 Ta -","- Ga2 O12 Sr4 Ta2 -","2","0.125","WS5031","Barnes, Paris W.; Lufaso, Michael W.; Woodward, Patrick M.","Structure determination of <i>A</i>~2~<i>M</i>^3+^TaO~6~ and <i>A</i>~2~<i>M</i>^3+^NbO~6~ ordered perovskites: octahedral tilting and pseudosymmetry","Acta Crystallographica Section B","2006","62","3","384","396","10.1107/S0108768106002448","","neutron","1.5403","neutron","","","","","","","","","","1.18","","","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2100517","5.7045","0.0002","5.6973","0.0002","8.0505","0.0002","90","","90.021","0.008","90","","261.643","0.015","298","","298","","","","","","","","","4","P 1 21/n 1","-P 2yn","14","","","","- Nb O6 Sc Sr2 -","- Nb O6 Sc Sr2 -","- Nb2 O12 Sc2 Sr4 -","2","0.5","WS5031","Barnes, Paris W.; Lufaso, Michael W.; Woodward, Patrick M.","Structure determination of <i>A</i>~2~<i>M</i>^3+^TaO~6~ and <i>A</i>~2~<i>M</i>^3+^NbO~6~ ordered perovskites: octahedral tilting and pseudosymmetry","Acta Crystallographica Section B","2006","62","3","384","396","10.1107/S0108768106002448","","neutron","1.5403","neutron","","","","","","","","","","1.3","","","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2100518","6.27983","0.00003","7.83799","0.00004","5.46295","0.00003","90","","114.893","0.0004","90","","243.913","0.002","295","","","","","","","","","","","4","P 1 21 1","P 2yb","4","","","","- C4 H7 N O2 -","- C4 H7 N O2 -","- C8 H14 N2 O4 -","2","1","AV5050","Asiloé J. Mora; Michella Brunelli; Andrew N. Fitch; Jonathan Wright; Maria E. Báez; Francisco López-Carrasquero","Structures of (<i>S</i>)-({-})-4-oxo-2-azetidinecarboxylic acid and 3-azetidinecarboxylic acid from powder synchrotron diffraction data","Acta Crystallographica Section B","2006","62","4","606","611","10.1107/S0108768106013887","","","0.540211","synchrotron","","","","","","","","","","1.93","","","","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2100519","8.94684","0.00002","7.66956","0.00002","7.27555","0.00002","90","","90","","90","","499.236","0.002","295","","","","","","","","","","","4","P 21 21 21","P 2ac 2ab","19","","(S)-4-(-)-oxo-2-azetidinonecarboxilyc acid","","- C4 H5 N O3 -","- C4 H5 N O3 -","- C16 H20 N4 O12 -","4","1","AV5050","Asiloé J. Mora; Michella Brunelli; Andrew N. Fitch; Jonathan Wright; Maria E. Báez; Francisco López-Carrasquero","Structures of (<i>S</i>)-({-})-4-oxo-2-azetidinecarboxylic acid and 3-azetidinecarboxylic acid from powder synchrotron diffraction data","Acta Crystallographica Section B","2006","62","4","606","611","10.1107/S0108768106013887","","","0.84933","synchrotron","","","","","","","","","","2.81","","","","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2100520","7.9411","0.0002","7.9411","0.0002","19.6002","0.0005","90","","90","","90","","1236.01","0.05","250","","250","","","","","","","","","4","I 41/a m d :2","-I 4bd 2","141","N-oxipicoline","4-methylpyridine-N-oxide","","- C6 D7 N O -","- C6 D7 N O -","- C48 D56 N8 O8 -","8","0.25","AV5052","Damay, F.; Carretero-Genevrier, A.; Cousson, A.; Rodriguez-Carvajal, J.; Van Beek, W.; Fillaux, F.","Synchrotron and neutron diffraction study of 4-methylpyridine-<i>N</i>-oxide at low temperature","Acta Crystallographica Section B","2006","62","4","627","633","10.1107/S0108768106011608","","neutron","1.2253","ConstantWavelengthneutron","","","","","","","","","","1.67","","","","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2100521","12.1382","0.0003","10.2367","0.0002","19.5676","0.0003","90","","90","","90","","2431.37","0.09","100","","100","","","","","","","","","4","F d d d :2","-F 2uv 2vw","70","N-oxipicoline","4-methylpyridine-N-oxide","","- C6 D7 N O -","- C6 D7 N O -","- C96 D112 N16 O16 -","16","0.5","AV5052","Damay, F.; Carretero-Genevrier, A.; Cousson, A.; Rodriguez-Carvajal, J.; Van Beek, W.; Fillaux, F.","Synchrotron and neutron diffraction study of 4-methylpyridine-<i>N</i>-oxide at low temperature","Acta Crystallographica Section B","2006","62","4","627","633","10.1107/S0108768106011608","","neutron","1.2253","ConstantWavelengthNeutron","","","","","","","","","","1.93","","","","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2100522","15.41038","0.00019","15.41038","0.00019","19.68","0.0003","90","","90","","90","","4673.6","0.11","10","","10","","","","","","","","","4","P 41","P 4w","76","N-oxipicoline","4-methylpyridine-N-oxide","","- C6 D7 N O -","- C6 D7 N O -","- C192 D224 N32 O32 -","32","8","AV5052","Damay, F.; Carretero-Genevrier, A.; Cousson, A.; Rodriguez-Carvajal, J.; Van Beek, W.; Fillaux, F.","Synchrotron and neutron diffraction study of 4-methylpyridine-<i>N</i>-oxide at low temperature","Acta Crystallographica Section B","2006","62","4","627","633","10.1107/S0108768106011608","","neutron","1.2253","ConstantWavelengthNeutronDiffraction","","","","","","","","","","2.35","","","","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2100523","7.2934","0.0002","7.8145","0.0002","10.2181","0.0003","87.055","0.001","70.569","0.001","72.898","0.001","524.22","0.03","110","0.1","","","","","","","","","","5","P -1","-P 1","2","","","","- C9 H14 N2 O2 S -","- C9 H14 N2 O2 S -","- C18 H28 N4 O4 S2 -","2","1","AV5058","V. Tsirelson; A. Stash; V. Potemkin; A. Rykounov; A. Shutalev; E. Zhurova; V. Zhurov; A. A. Pinkerton; G. Gurskaya; V. Zavodnik","Molecular and crystal properties of ethyl 4,6-dimethyl-2-thioxo-1,2,3,4-tetrahydropyrimidine-5-carboxylate from experimental and theoretical electron densities","Acta Crystallographica Section B","2006","62","4","676","688","10.1107/S0108768106016326","","","0.71073","MoKα","","","0.0194","","","","0.0221","","","","","","1.2","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2100524","22.0427","0.0006","3.9311","0.0001","14.234","0.0004","90","","114.885","0.001","90","","1118.89","0.05","123","1","123","1","","","","","","","","4","C 1 2/c 1","-C 2yc","15","HOAt Form I","1-hydroxy-7-azabenzotriazole","","- C5 H4 N4 O -","- C5 H4 N4 O -","- C40 H32 N32 O8 -","8","1","BK5029","Harriott Nowell; Christopher S. Frampton; Julie Waite; Sarah L. Price","Blind crystal structure prediction of a novel second polymorph of 1-hydroxy-7-azabenzotriazole","Acta Crystallographica Section B","2006","62","4","642","650","10.1107/S0108768106012584","","","0.71073","MoKα","","0.0326","0.0296","","","0.0878","0.0903","","","","","","1","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2100525","3.7487","0.0001","20.8881","0.0005","7.0982","0.0002","90","","96.257","0.001","90","","552.5","0.03","123","1","123","1","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","HOAt Form II","1-hydroxy-t-axabenzotrazole","","- C5 H4 N4 O -","- C5 H4 N4 O -","- C20 H16 N16 O4 -","4","1","BK5029","Harriott Nowell; Christopher S. Frampton; Julie Waite; Sarah L. Price","Blind crystal structure prediction of a novel second polymorph of 1-hydroxy-7-azabenzotriazole","Acta Crystallographica Section B","2006","62","4","642","650","10.1107/S0108768106012584","","","0.71073","MoKα","","0.0347","0.0327","","","0.0896","0.0913","","","","","","1.002","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2100526","9.1379","0.0004","6.1776","0.0003","11.7682","0.0004","90","","93.853","0.003","90","","662.82","0.05","120","2","120","2","","","","","","","","4","P 1 21/n 1","-P 2yn","14","","(E,E)-1,4-Bis(2-nitrophenyl)-2,3-diaza-1,3-butadiene","","- C14 H10 N4 O4 -","- C14 H10 N4 O4 -","- C28 H20 N8 O8 -","2","0.5","BM5032","Glidewell, Christopher; Low, John Nicolson; Skakle, Janet M.S.; Wardell, James L.","Isomers and polymorphs of (<i>E</i>,<i>E</i>)-1,4-bis(nitrophenyl)-2,3-diaza-1,3-butadienes","Acta Crystallographica Section B","2006","62","4","666","675","10.1107/S010876810601439X","","","0.71073","MoKα","","0.0513","0.039","","","0.1143","0.1237","","","","","","1","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2100527","7.7809","0.0002","14.7825","0.0006","6.2196","0.0002","90","","113.106","0.002","90","","658","0.04","120","2","120","2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","(E,E)-1,4-Bis(2-nitrophenyl)-2,3-diaza-1,3-butadiene","","- C14 H10 N4 O4 -","- C14 H10 N4 O4 -","- C28 H20 N8 O8 -","2","0.5","BM5032","Glidewell, Christopher; Low, John Nicolson; Skakle, Janet M.S.; Wardell, James L.","Isomers and polymorphs of (<i>E</i>,<i>E</i>)-1,4-bis(nitrophenyl)-2,3-diaza-1,3-butadienes","Acta Crystallographica Section B","2006","62","4","666","675","10.1107/S010876810601439X","","","0.71073","MoKα","","0.0753","0.0599","","","0.1502","0.1599","","","","","","1.017","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2100528","7.8036","0.0002","7.0914","0.0003","12.3424","0.0004","90","","101.742","0.002","90","","668.72","0.04","120","2","120","2","","","","","","","","4","P 1 21 1","P 2yb","4","","(E,E)-1-(2-nitrophenyl)-4-(3-nitrophenyl)-2,3-diaza-1,3-butadiene","","- C14 H10 N4 O4 -","- C14 H10 N4 O4 -","- C28 H20 N8 O8 -","2","1","BM5032","Glidewell, Christopher; Low, John Nicolson; Skakle, Janet M.S.; Wardell, James L.","Isomers and polymorphs of (<i>E</i>,<i>E</i>)-1,4-bis(nitrophenyl)-2,3-diaza-1,3-butadienes","Acta Crystallographica Section B","2006","62","4","666","675","10.1107/S010876810601439X","","","0.71073","MoKα","","0.0445","0.04","","","0.1046","0.1069","","","","","","1.25","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2100529","7.0128","0.0004","7.6318","0.0005","12.8037","0.0005","90","","105.825","0.003","90","","659.29","0.06","120","2","120","2","","","","","","","","4","P 1 21/n 1","-P 2yn","14","","(E,E)-1,4-Bis(2-nitrophenyl)-2,3-diaza-1,3-butadiene","","- C14 H10 N4 O4 -","- C14 H10 N4 O4 -","- C28 H20 N8 O8 -","2","0.5","BM5032","Glidewell, Christopher; Low, John Nicolson; Skakle, Janet M.S.; Wardell, James L.","Isomers and polymorphs of (<i>E</i>,<i>E</i>)-1,4-bis(nitrophenyl)-2,3-diaza-1,3-butadienes","Acta Crystallographica Section B","2006","62","4","666","675","10.1107/S010876810601439X","","","0.71073","MoKα","","0.0688","0.0444","","","0.1077","0.122","","","","","","1.038","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2100530","30.865","0.003","4.766","0.0005","21.736","0.002","90","","123.926","0.002","90","","2653.1","0.5","120","2","120","2","","","","","","","","4","C 1 2/c 1","-C 2yc","15","","(E,E)-1-(3-nitrophenyl)-4-(4-nitrophenyl)-2,3-diaza-1,3-butadiene","","- C14 H10 N4 O4 -","- C14 H10 N4 O4 -","- C112 H80 N32 O32 -","8","1","BM5032","Glidewell, Christopher; Low, John Nicolson; Skakle, Janet M.S.; Wardell, James L.","Isomers and polymorphs of (<i>E</i>,<i>E</i>)-1,4-bis(nitrophenyl)-2,3-diaza-1,3-butadienes","Acta Crystallographica Section B","2006","62","4","666","675","10.1107/S010876810601439X","","","0.6778","synchrotron","","0.082","0.0565","","","0.1553","0.1701","","","","","","1.09","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2100531","3.7318","0.0002","7.2442","0.0003","23.9367","0.001","90","","94.053","0.002","90","","645.48","0.05","120","2","120","2","","","","","","","","4","P 1 21/n 1","-P 2yn","14","","(E,E)-1,4-Bis(4-nitrophenyl)-2,3-diaza-1,3-butadiene","","- C14 H10 N4 O4 -","- C14 H10 N4 O4 -","- C28 H20 N8 O8 -","2","0.5","BM5032","Glidewell, Christopher; Low, John Nicolson; Skakle, Janet M.S.; Wardell, James L.","Isomers and polymorphs of (<i>E</i>,<i>E</i>)-1,4-bis(nitrophenyl)-2,3-diaza-1,3-butadienes","Acta Crystallographica Section B","2006","62","4","666","675","10.1107/S010876810601439X","","","0.71073","MoKα","","0.0518","0.0414","","","0.1044","0.1101","","","","","","1.058","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2100532","13.2296","0.0006","21.0744","0.001","7.6898","0.0016","90","","90","","90","","2144","0.5","120","2","120","2","","","","","","","","5","P c c n","-P 2ab 2ac","56","","N-phenyl-2-chloronicotinamide","","- C12 H9 Cl N2 O -","- C12 H9 Cl N2 O -","- C96 H72 Cl8 N16 O8 -","8","1","BM5033","Cuffini, Silvia; Glidewell, Christopher; Low, John N.; de Oliviera, Aline G.; de Souza, Marcus V. N.; Vasconcelos, Thatyana R. A.; Wardell, Solange M. S. V.; Wardell, James L.","Nine <i>N</i>-aryl-2-chloronicotinamides: supramolecular structures in one, two and three dimensions","Acta Crystallographica Section B","2006","62","4","651","665","10.1107/S0108768106015497","","","0.71073","MoKα","","0.0967","0.0594","","","0.1157","0.1285","","","","","","1.073","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2100533","9.6824","0.0006","11.3082","0.0007","11.5139","0.0007","77.453","0.002","73.445","0.002","87.978","0.002","1179.07","0.13","120","2","120","2","","","","","","","","5","P -1","-P 1","2","","N-(4-Methylphenyl)-2-chloronicotinamide","","- C13 H11 Cl N2 O -","- C13 H11 Cl N2 O -","- C52 H44 Cl4 N8 O4 -","4","2","BM5033","Cuffini, Silvia; Glidewell, Christopher; Low, John N.; de Oliviera, Aline G.; de Souza, Marcus V. N.; Vasconcelos, Thatyana R. A.; Wardell, Solange M. S. V.; Wardell, James L.","Nine <i>N</i>-aryl-2-chloronicotinamides: supramolecular structures in one, two and three dimensions","Acta Crystallographica Section B","2006","62","4","651","665","10.1107/S0108768106015497","","","0.6751","synchrotron","","0.0616","0.0443","","","0.1138","0.1243","","","","","","1.023","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2100534","6.8033","0.0004","8.1303","0.0003","11.5356","0.0006","84.032","0.003","84.297","0.002","69.569","0.003","593.32","0.05","120","2","120","2","","","","","","","","6","P -1","-P 1","2","","N-(4-Fluorophenyl)-2-chloronicotinamide monohydrate","","- C12 H10 Cl F N2 O2 -","- C12 H10 Cl F N2 O2 -","- C24 H20 Cl2 F2 N4 O4 -","2","1","BM5033","Cuffini, Silvia; Glidewell, Christopher; Low, John N.; de Oliviera, Aline G.; de Souza, Marcus V. N.; Vasconcelos, Thatyana R. A.; Wardell, Solange M. S. V.; Wardell, James L.","Nine <i>N</i>-aryl-2-chloronicotinamides: supramolecular structures in one, two and three dimensions","Acta Crystallographica Section B","2006","62","4","651","665","10.1107/S0108768106015497","","","0.71073","MoKα","","0.0751","0.0436","","","0.1001","0.113","","","","","","1.049","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2100535","5.0855","0.0008","28.982","0.008","15.607","0.004","90","","90.37","0.02","90","","2300.2","0.9","120","2","120","2","","","","","","","","5","P 1 21 1","P 2yb","4","","N-(4-Chlorophenyl-2-chloronicotinamide","","- C12 H8 Cl2 N2 O -","- C12 H8 Cl2 N2 O -","- C96 H64 Cl16 N16 O8 -","8","4","BM5033","Cuffini, Silvia; Glidewell, Christopher; Low, John N.; de Oliviera, Aline G.; de Souza, Marcus V. N.; Vasconcelos, Thatyana R. A.; Wardell, Solange M. S. V.; Wardell, James L.","Nine <i>N</i>-aryl-2-chloronicotinamides: supramolecular structures in one, two and three dimensions","Acta Crystallographica Section B","2006","62","4","651","665","10.1107/S0108768106015497","","","0.71073","MoKα","","0.1124","0.0686","","","0.1482","0.1691","","","","","","1.037","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2100536","4.881","0.0002","13.3448","0.0002","18.3974","0.0003","90","","90","","90","","1198.33","0.06","120","2","120","2","","","","","","","","6","P 21 21 21","P 2ac 2ab","19","","N-(4-bromophenyl)-2-chloronicotinamide","","- C12 H8 Br Cl N2 O -","- C12 H8 Br Cl N2 O -","- C48 H32 Br4 Cl4 N8 O4 -","4","1","BM5033","Cuffini, Silvia; Glidewell, Christopher; Low, John N.; de Oliviera, Aline G.; de Souza, Marcus V. N.; Vasconcelos, Thatyana R. A.; Wardell, Solange M. S. V.; Wardell, James L.","Nine <i>N</i>-aryl-2-chloronicotinamides: supramolecular structures in one, two and three dimensions","Acta Crystallographica Section B","2006","62","4","651","665","10.1107/S0108768106015497","","","0.71073","MoKα","","0.0255","0.0233","","","0.0585","0.0595","","","","","","1.071","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2100537","10.6597","0.0002","25.9833","0.0003","9.2044","0.0006","90","","90","","90","","2549.38","0.18","120","2","120","2","","","","","","","","6","P b c a","-P 2ac 2ab","61","","N-(4-Iodophenyl)-2-chloronicotinamide","","- C12 H8 Cl I N2 O -","- C12 H8 Cl I N2 O -","- C96 H64 Cl8 I8 N16 O8 -","8","1","BM5033","Cuffini, Silvia; Glidewell, Christopher; Low, John N.; de Oliviera, Aline G.; de Souza, Marcus V. N.; Vasconcelos, Thatyana R. A.; Wardell, Solange M. S. V.; Wardell, James L.","Nine <i>N</i>-aryl-2-chloronicotinamides: supramolecular structures in one, two and three dimensions","Acta Crystallographica Section B","2006","62","4","651","665","10.1107/S0108768106015497","","","0.71073","MoKα","","0.0354","0.0227","","","0.0519","0.0561","","","","","","1.04","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2100538","4.8536","0.0002","11.8437","0.0004","21.0612","0.0007","90","","90","","90","","1210.69","0.08","120","2","120","2","","","","","","","","5","P 21 21 21","P 2ac 2ab","19","","N-(4-Methoxyphenyl)-2-chloronicotinamide","","- C13 H11 Cl N2 O2 -","- C13 H11 Cl N2 O2 -","- C52 H44 Cl4 N8 O8 -","4","1","BM5033","Cuffini, Silvia; Glidewell, Christopher; Low, John N.; de Oliviera, Aline G.; de Souza, Marcus V. N.; Vasconcelos, Thatyana R. A.; Wardell, Solange M. S. V.; Wardell, James L.","Nine <i>N</i>-aryl-2-chloronicotinamides: supramolecular structures in one, two and three dimensions","Acta Crystallographica Section B","2006","62","4","651","665","10.1107/S0108768106015497","","","0.71073","MoKα","","0.0605","0.0421","","","0.0947","0.104","","","","","","1.042","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2100539","7.2885","0.0003","7.7607","0.0003","20.8849","0.0009","96.456","0.002","92.913","0.002","91.81","0.002","1171.49","0.08","120","2","120","2","","","","","","","","5","P -1","-P 1","2","","N-(4-Cyanophenyl)-2-chloronicotinamide","","- C13 H8 Cl N3 O -","- C13 H8 Cl N3 O -","- C52 H32 Cl4 N12 O4 -","4","2","BM5033","Cuffini, Silvia; Glidewell, Christopher; Low, John N.; de Oliviera, Aline G.; de Souza, Marcus V. N.; Vasconcelos, Thatyana R. A.; Wardell, Solange M. S. V.; Wardell, James L.","Nine <i>N</i>-aryl-2-chloronicotinamides: supramolecular structures in one, two and three dimensions","Acta Crystallographica Section B","2006","62","4","651","665","10.1107/S0108768106015497","","","0.71073","MoKα","","0.0961","0.0593","","","0.1533","0.1707","","","","","","1.065","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2100540","23.518","0.001","23.518","0.001","5.0263","0.0003","90","","90","","90","","2780","0.2","190","2","190","2","","","","","","","","5","P -4","P -4","81","","","","- Ca2 Co0.9 O7 Si2 Zn0.1 -","- Ca2 Co0.9 O7 Si2 Zn0.1 -","- Ca36 Co16.2 O126 Si36 Zn1.8 -","18","4.5","CK5015","Jia, Zihong. H.; Schaper, Andreas K.; Massa, Werner; Rager, Helmut","Structure and Phase Transitions in Ca~2~CoSi~2~O~7~ ‒ Ca~2~ZnSi~2~O~7~ Solid Solution Crystals","Acta Crystallographica, Section B","2006","62","4","547","555","10.1107/S0108768106016612","","","0.71073","MoKα","","0.1011","0.0758","","","0.1751","0.1948","","","","","","1.113","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2100541","23.518","0.001","23.518","0.001","5.0263","0.0003","90","","90","","90","","2780","0.2","190","1","190","2","","","","","","","","5","P 21 21 2","P 2 2ab","18","","","","- Ca2 Co0.9 O7 Si2 Zn0.1 -","- Ca2 Co0.9 O7 Si2 Zn0.1 -","- Ca36 Co16.2 O126 Si36 Zn1.8 -","18","4.5","CK5015","Jia, Zihong. H.; Schaper, Andreas K.; Massa, Werner; Rager, Helmut","Structure and Phase Transitions in Ca~2~CoSi~2~O~7~ ‒ Ca~2~ZnSi~2~O~7~ Solid Solution Crystals","Acta Crystallographica, Section B","2006","62","4","547","555","10.1107/S0108768106016612","","","0.71073","MoKα","","0.0717","0.0526","","","0.1053","0.1137","","","","","","1.098","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2100542","6.9825","0.0001","15.7877","0.0003","17.878","0.0004","100.232","0.0009","95.906","0.001","100.567","0.001","1887.81","0.06","295","","295","","","","","","","","","5","P -1","-P 1","2","","N-(8-methyl-2-(2-furyl)-8H-pyrazolo(4,3-e)(1,2,4)triazolo(1,5-c) pyrimidin-5-yl)N-(2-chloro phenyl)-urea hemihydrate","","- C18 H14 Cl N8 O2.5 -","- C18 H14 Cl N8 O2.5 -","- C72 H56 Cl4 N32 O10 -","4","2","DE5026","V. Ferretti; L. Pretto; M. A. Tabrizi; P. Gilli","Role of strong intramolecular N—H···N hydrogen bonds in determining the conformation of adenosine-receptor antagonists","Acta Crystallographica Section B","2006","62","4","634","641","10.1107/S0108768106013966","","","0.71073","MoKα","","0.0691","0.0482","","","0.1219","0.1381","","","","","","1.061","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2100543","11.2816","0.0002","24.0888","0.0005","8.1651","0.0003","90","","103.917","0.0008","90","","2153.81","0.1","295","","293","2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","N-[8-butyl-2-(2-furyl)-8H-pyrazolo[4,3-e][1,2,4]triazolo [1,5-c]pyrimidin-5-yl] N-(3-methoxyphenyl)-urea","","- C22 H22 N8 O3 -","- C22 H22 N8 O3 -","- C88 H88 N32 O12 -","4","1","DE5026","V. Ferretti; L. Pretto; M. A. Tabrizi; P. Gilli","Role of strong intramolecular N—H···N hydrogen bonds in determining the conformation of adenosine-receptor antagonists","Acta Crystallographica Section B","2006","62","4","634","641","10.1107/S0108768106013966","","","0.71073","MoKα","","0.1458","0.0598","","","0.1097","0.141","","","","","","1.022","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2100544","12.6218","0.0002","14.0932","0.0003","15.6948","0.0004","72.867","0.0007","71.328","0.0007","70.635","0.0009","2439.15","0.09","295","","295","","","","","","","","","4","P -1","-P 1","2","","N-[8-butyl-2-(2-furyl)-8H-pyrazolo[4,3-e][1,2,4] triazolo[1,5-c]pyrimidin-5-yl]N-(2-methoxyphenyl)urea 0.5 dioxane solvate","","- C26 H30 N8 O5 -","- C24 H22 N8 O4 -","- C96 H88 N32 O16 -","4","2","DE5026","V. Ferretti; L. Pretto; M. A. Tabrizi; P. Gilli","Role of strong intramolecular N—H···N hydrogen bonds in determining the conformation of adenosine-receptor antagonists","Acta Crystallographica Section B","2006","62","4","634","641","10.1107/S0108768106013966","","","0.71073","MoKα","","0.1043","0.0609","","","0.148","0.1829","","","","","","1.039","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2100545","10.149","0.0003","10.5112","0.0003","11.4025","0.0004","110.185","0.0018","97.964","0.0018","99.651","0.0013","1099.89","0.06","295","","295","","","","","","","","","5","P -1","-P 1","2","","N-[8-methyl-2-(2-furyl)-9-(methylthio)-8H-pyrazolo [4,3-e][1,2,4]triazolo[1,5-c]pyrimidin-5-yl]N-(4-methoxyphenyl) urea hydrate","","- C20 H20 N8 O4 S -","- C20 H20 N8 O4 S -","- C40 H40 N16 O8 S2 -","2","1","DE5026","V. Ferretti; L. Pretto; M. A. Tabrizi; P. Gilli","Role of strong intramolecular N—H···N hydrogen bonds in determining the conformation of adenosine-receptor antagonists","Acta Crystallographica Section B","2006","62","4","634","641","10.1107/S0108768106013966","","","0.7107","MoKα","","0.1031","0.058","","","0.1504","0.196","","","","","","1.108","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2100546","4.2427","0.0004","5.9648","0.0005","10.5801","0.001","105.736","0.005","94.912","0.005","91.927","0.004","256.32","0.04","90","0.2","90","0.2","","","","","","","","5","P -1","-P 1","2","2-thiouracil","2-thioxo-2,3-dihydropyrimidin-4(1H)-one","","- C4 H4 N2 O S -","- C4 H4 N2 O S -","- C8 H8 N4 O2 S2 -","2","1","LC5044","Munshi, Parthapratim; Guru Row, T. N.","Intra- and intermolecular interactions in small bioactive molecules: cooperative features from experimental and theoretical charge-density analysis","Acta Crystallographica Section B","2006","62","4","612","626","10.1107/S0108768106017393","","","0.71073","MoKα","","0.0149","0.0138","","","","0.0165","","","","","","1.9326","","","","has coordinates","192322","2020-10-21","18:00:00",""
"2100547","7.7161","0.0008","9.8337","0.001","7.5131","0.0008","90","","100.523","0.005","90","","560.49","0.1","90","0.2","90","0.2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","Cytosine Monohydrate","","","- C4 H7 N3 O2 -","- C4 H7 N3 O2 -","- C16 H28 N12 O8 -","4","1","LC5044","Munshi, Parthapratim; Guru Row, T. N.","Intra- and intermolecular interactions in small bioactive molecules: cooperative features from experimental and theoretical charge-density analysis","Acta Crystallographica Section B","2006","62","4","612","626","10.1107/S0108768106017393","","","0.71073","MoKa","","0.0295","0.0165","","","","0.015","","","","","","1.955","","","","has coordinates","192322","2020-10-21","18:00:00",""
"2100548","4.8818","0.0002","11.2009","0.0005","11.2335","0.0005","90","","92.621","0.002","90","","613.61","0.05","90","0.2","90","0.2","","","","","","","","3","P 1 21/c 1","-P 2ybc","14","Salicylic acid","2-hydroxybenzoic acid","","- C7 H6 O3 -","- C7 H6 O3 -","- C28 H24 O12 -","4","1","LC5044","Munshi, Parthapratim; Guru Row, T. N.","Intra- and intermolecular interactions in small bioactive molecules: cooperative features from experimental and theoretical charge-density analysis","Acta Crystallographica Section B","2006","62","4","612","626","10.1107/S0108768106017393","","","0.71073","MoKα","","0.0271","0.02","","","","0.0204","","","","","","1.9642","","","","has coordinates","192354","2020-10-21","18:00:00",""
"2100549","7.0192","","8.4063","","4.6264","","90","","108.611","","90","","258.708","","298","","293","","","","","","","","","3","C2/m(\a0\g)0s","","","chromium(II) diphosphate","","","- Cr2 O7 P2 -","- Cr4 O14 P10 -","- Cr8 O28 P20 -","2","","SN5033","Palatinus, Lukas; Dusek, Michal; El Bali, Brahim; Glaum, Robert","The incommensurately and commensurately modulated crystal structures of chromium(II) diphosphate","Acta Crystallographica Section B","2006","62","4","556","566","10.1107/S0108768106010238","","","0.71073","MoKα","","0.0494","0.0227","","","0.0411","0.0577","","","","","","1.61","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2100550","7.0464","","8.4073","","4.6394","","90","","108.708","","90","","260.322","","140","","140","","","","","","","","","3","C2/m(\a0\g)0s","","","chromium(II) diphosphate","","","- Cr2 O7 P2 -","- Cr2 O8 P4 -","- Cr4 O16 P8 -","2","","SN5033","Palatinus, Lukas; Dusek, Michal; El Bali, Brahim; Glaum, Robert","The incommensurately and commensurately modulated crystal structures of chromium(II) diphosphate","Acta Crystallographica Section B","2006","62","4","556","566","10.1107/S0108768106010238","","","0.71073","MoKα","","0.0248","0.0205","","","0.0396","0.0435","","","","","","1.71","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2100551","21.1392","","8.4073","","9.2788","","90","","108.708","","90","","1561.93","","140","","140","","","","","","","","","3","I 1 2/c 1","-I 2yc","15","chromium(II) diphosphate","","","- Cr2 O7 P2 -","- Cr2 O7 P2 -","- Cr24 O84 P24 -","12","1.5","SN5033","Palatinus, Lukas; Dusek, Michal; El Bali, Brahim; Glaum, Robert","The incommensurately and commensurately modulated crystal structures of chromium(II) diphosphate","Acta Crystallographica Section B","2006","62","4","556","566","10.1107/S0108768106010238","","","0.71073","MoKα","","2.48","2.05","","","3.96","4.35","","","","","","1.74","","","","has coordinates,has Fobs","176432","2020-10-21","18:00:00",""
"2100552","4.3411","0.0007","14.756","0.002","9.69","0.002","90","","90.157","0.002","90","","620.71","0.18","120","2","120","2","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","","","- C5 H6 N2 O Se -","- C5 H6 N2 O Se -","- C20 H24 N8 O4 Se4 -","4","1","SO5003","C. D. Antoniadis; A. J. Blake; S. K. Hadjikakou; N. Hadjiliadis; P. Hubberstey; M. Schröder; C. Wilson","Structural characterization of selenium and selenium-diiodine analogues of the antithyroid drug 6-<i>n</i>-propyl-2-thiouracil and its alkyl derivatives","Acta Crystallographica Section B","2006","62","4","580","591","10.1107/S0108768106011426","","","0.6775","synchrotron","","0.0264","0.0246","","","0.0727","0.0742","","","","","","0.803","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2100553","8.394","0.002","10.029","0.002","14.931","0.004","101.023","0.004","100.893","0.004","105.705","0.004","1148.5","0.5","150","2","150","2","","","","","","","","5","P -1","-P 1","2","","","","- C6 H8 N2 O Se -","- C6 H8 N2 O Se -","- C36 H48 N12 O6 Se6 -","6","3","SO5003","C. D. Antoniadis; A. J. Blake; S. K. Hadjikakou; N. Hadjiliadis; P. Hubberstey; M. Schröder; C. Wilson","Structural characterization of selenium and selenium-diiodine analogues of the antithyroid drug 6-<i>n</i>-propyl-2-thiouracil and its alkyl derivatives","Acta Crystallographica Section B","2006","62","4","580","591","10.1107/S0108768106011426","","","0.71073","MoKα","","0.0724","0.056","","","0.136","0.146","","","","","","1.03","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2100554","10.568","0.007","11.257","0.007","28.79","0.02","90","","90","","90","","3425","4","120","2","120","2","","","","","","","","5","P b c a","-P 2ac 2ab","61","","","","- C7 H10 N2 O Se -","- C7 H10 N2 O Se -","- C112 H160 N32 O16 Se16 -","16","2","SO5003","C. D. Antoniadis; A. J. Blake; S. K. Hadjikakou; N. Hadjiliadis; P. Hubberstey; M. Schröder; C. Wilson","Structural characterization of selenium and selenium-diiodine analogues of the antithyroid drug 6-<i>n</i>-propyl-2-thiouracil and its alkyl derivatives","Acta Crystallographica Section B","2006","62","4","580","591","10.1107/S0108768106011426","","","0.6775","synchrotron","","0.21","0.173","","","0.387","0.408","","","","","","1.18","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2100555","8.9192","0.0009","10.6403","0.001","15.1965","0.0015","106.019","0.002","105.366","0.002","96.166","0.002","1311","0.2","150","2","150","2","","","","","","","","5","P -1","-P 1","2","","","","- C7 H10 N2 O Se -","- C7 H10 N2 O Se -","- C42 H60 N12 O6 Se6 -","6","3","SO5003","C. D. Antoniadis; A. J. Blake; S. K. Hadjikakou; N. Hadjiliadis; P. Hubberstey; M. Schröder; C. Wilson","Structural characterization of selenium and selenium-diiodine analogues of the antithyroid drug 6-<i>n</i>-propyl-2-thiouracil and its alkyl derivatives","Acta Crystallographica Section B","2006","62","4","580","591","10.1107/S0108768106011426","","","0.71073","MoKα","","0.0355","0.028","","","0.0674","0.071","","","","","","1.04","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2100556","8.841","0.003","11.259","0.003","12.424","0.004","90.45","0.005","105.35","0.004","92.945","0.005","1190.7","0.6","150","2","150","2","","","","","","","","6","P -1","-P 1","2","","","","- C8 H12 Cl2 N2 O Se -","- C8 H12 Cl2 N2 O Se -","- C32 H48 Cl8 N8 O4 Se4 -","4","2","SO5003","C. D. Antoniadis; A. J. Blake; S. K. Hadjikakou; N. Hadjiliadis; P. Hubberstey; M. Schröder; C. Wilson","Structural characterization of selenium and selenium-diiodine analogues of the antithyroid drug 6-<i>n</i>-propyl-2-thiouracil and its alkyl derivatives","Acta Crystallographica Section B","2006","62","4","580","591","10.1107/S0108768106011426","","","0.71073","MoKα","","0.0797","0.0523","","","0.0929","0.0985","","","","","","0.97","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2100557","6.603","0.002","7.7","0.003","13.037","0.005","75.969","0.006","86.808","0.006","73.113","0.006","615.3","0.4","150","2","150","2","","","","","","","","6","P -1","-P 1","2","","","","- C7 H10 I2 N2 O Se -","- C7 H10 I2 N2 O Se -","- C14 H20 I4 N4 O2 Se2 -","2","1","SO5003","C. D. Antoniadis; A. J. Blake; S. K. Hadjikakou; N. Hadjiliadis; P. Hubberstey; M. Schröder; C. Wilson","Structural characterization of selenium and selenium-diiodine analogues of the antithyroid drug 6-<i>n</i>-propyl-2-thiouracil and its alkyl derivatives","Acta Crystallographica Section B","2006","62","4","580","591","10.1107/S0108768106011426","","","0.71073","MoKα","","0.0652","0.0382","","","0.0834","0.0909","","","","","","0.87","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2100558","4.833","0.0002","9.797","0.0005","14.1796","0.0008","83.49","0.003","84.431","0.003","89.353","0.003","663.91","0.06","120","2","120","2","","","","","","","","5","P -1","-P 1","2","","","","- C24 H30 N8 O6 Se2 -","- C24 H30 N8 O6 Se2 -","- C24 H30 N8 O6 Se2 -","1","0.5","SO5003","C. D. Antoniadis; A. J. Blake; S. K. Hadjikakou; N. Hadjiliadis; P. Hubberstey; M. Schröder; C. Wilson","Structural characterization of selenium and selenium-diiodine analogues of the antithyroid drug 6-<i>n</i>-propyl-2-thiouracil and its alkyl derivatives","Acta Crystallographica Section B","2006","62","4","580","591","10.1107/S0108768106011426","","","0.71073","MoKα","","0.0939","0.084","","","0.214","0.221","","","","","","1.04","","","","has coordinates","211332","2020-10-21","18:00:00",""
"2100559","5.0717","0.0006","11.8615","0.0014","11.9385","0.0014","83.161","0.002","82.785","0.002","84.358","0.002","704.9","0.14","120","2","120","2","","","","","","","","5","P -1","-P 1","2","","","","- C28 H34 N8 O4 Se2 -","- C28 H34 N8 O4 Se2 -","- C28 H34 N8 O4 Se2 -","1","0.5","SO5003","C. D. Antoniadis; A. J. Blake; S. K. Hadjikakou; N. Hadjiliadis; P. Hubberstey; M. Schröder; C. Wilson","Structural characterization of selenium and selenium-diiodine analogues of the antithyroid drug 6-<i>n</i>-propyl-2-thiouracil and its alkyl derivatives","Acta Crystallographica Section B","2006","62","4","580","591","10.1107/S0108768106011426","","","0.6775","synchrotron","","0.0702","0.0415","","","0.0859","0.0968","","","","","","0.98","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2100560","19.9444","0.001","19.9444","0.001","9.8918","0.001","90","","90","","120","","3407.6","0.4","150","2","150","2","","","","","","","","4","R -3 :H","-R 3","148","","","","- C7 H10 N2 O2 -","- C7 H10 N2 O2 -","- C126 H180 N36 O36 -","18","1","SO5003","C. D. Antoniadis; A. J. Blake; S. K. Hadjikakou; N. Hadjiliadis; P. Hubberstey; M. Schröder; C. Wilson","Structural characterization of selenium and selenium-diiodine analogues of the antithyroid drug 6-<i>n</i>-propyl-2-thiouracil and its alkyl derivatives","Acta Crystallographica Section B","2006","62","4","580","591","10.1107/S0108768106011426","","","0.71073","MoKα","","0.0605","0.0441","","","0.124","0.131","","","","","","1.05","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2100561","7.895","","5.5964","","5.5809","","90","","90.034","","90","","246.584","","","","","","","","","","","","","4","P 1 21/n 1","-P 2yn","14","","","","- La O3 Ti0.5 Zn0.5 -","- La4 O12 Ti2 Zn2 -","- La4 O12 Ti2 Zn2 -","","","WS5035","R. Ubic; Y. Hu; I. Abrahams","Neutron and electron diffraction studies of La(Zn~1/2~Ti~1/2~)O~3~ perovskite","Acta Crystallographica Section B","2006","62","4","521","529","10.1107/S0108768106015527","","","1.54056","Cu-ka1","","","","","","","","","","","","","","","","","has coordinates","278324","2022-10-03","14:41:53",""
"2100562","11.7105","0.0001","7.1198","0.0001","6.8621","0.0001","90","","95.5627","0.0003","90","","569.443","0.013","5","","5","","","","","","","","","3","P 1 21/n 1","-P 2yn","14","cyclohexanone","cyclohexanone","","- C6 D10 O -","- C6 D10 O -","- C24 D40 O4 -","4","1","WS5037","R. M. Ibberson","The low-temperature phase III structure and phase transition behaviour of cyclohexanone","Acta Crystallographica Section B","2006","62","4","592","598","10.1107/S0108768106015485","","neutron","","time-of-flightneutron","","","","","","","","","","1.86","","","","","","","has coordinates","282086","2023-03-28","13:50:54",""
"2100563","17.55","0.02","17.55","0.02","8.08","0.01","90","","90","","120","","2155","4","293","2","293","2","","","","","","","","3","P -3","-P 3","147","","","","- C4 H10 O -","- C4 H10 O -","- C72 H180 O18 -","18","3","WS5038","P. A. McGregor; D. R. Allan; S. Parsons; S. J. Clark","Hexamer formation in tertiary butyl alcohol (2-methyl-2-propanol, C4H10O)","Acta Crystallographica, Section B","2006","62","4","599","605","10.1107/S0108768106015424","","","0.71073","MoKα","","0.2147","0.115","","","0.2598","0.2947","","","","","","1.015","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2100564","18.0946","0.0013","18.0946","0.0013","8.4041","0.0009","90","","90","","120","","2383","0.4","220","2","220","2","","","","","","","","3","P -3","-P 3","147","","","","- C4 H10 O -","- C4 H10 O -","- C72 H180 O18 -","18","3","WS5038","P. A. McGregor; D. R. Allan; S. Parsons; S. J. Clark","Hexamer formation in tertiary butyl alcohol (2-methyl-2-propanol, C~4~H~10~O)","Acta Crystallographica Section B","2006","62","4","599","605","10.1107/S0108768106015424","","","0.71073","MoKα","","0.057","0.044","","","0.1221","0.1307","","","","","","1.069","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2100565","6.0631","","9.0661","","14.4494","","85.248","","78.531","","75.8","","754.136","","","","","","","","","","","","","3","P -1","-P 1","2","","","","- C4 H10 O -","- C24 H60 O6 -","- C24 H60 O6 -","","","WS5038","P. A. McGregor; D. R. Allan; S. Parsons; S. J. Clark","Hexamer formation in tertiary butyl alcohol (2-methyl-2-propanol, C4H10O)","Acta Crystallographica, Section B","2006","62","4","599","605","10.1107/S0108768106015424","","","","","","","","","","","","","","","","","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2100566","6.2027","","9.1431","","14.7554","","86.373","","78.776","","76.363","","797.53","","","","","","","","","","","","","3","P -1","-P 1","2","","","","- C4 H10 O -","- C24 H60 O6 -","- C24 H60 O6 -","","","WS5038","P. A. McGregor; D. R. Allan; S. Parsons; S. J. Clark","Hexamer formation in tertiary butyl alcohol (2-methyl-2-propanol, C4H10O)","Acta Crystallographica, Section B","2006","62","4","599","605","10.1107/S0108768106015424","","","","","","","","","","","","","","","","","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2100567","17.4389","","17.4389","","8.021","","90","","90","","120","","2112.5","","","","","","","","","","","","","3","P -3","-P 3","147","","","","- C4 H10 O -","- C72 H180 O18 -","- C72 H180 O18 -","","","WS5038","P. A. McGregor; D. R. Allan; S. Parsons; S. J. Clark","Hexamer formation in tertiary butyl alcohol (2-methyl-2-propanol, C4H10O)","Acta Crystallographica, Section B","2006","62","4","599","605","10.1107/S0108768106015424","","","","","","","","","","","","","","","","","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2100568","17.5898","","17.5898","","8.1014","","90","","90","","120","","2170.76","","","","","","","","","","","","","3","P -3","-P 3","147","","","","- C4 H10 O -","- C72 H180 O18 -","- C72 H180 O18 -","","","WS5038","P. A. McGregor; D. R. Allan; S. Parsons; S. J. Clark","Hexamer formation in tertiary butyl alcohol (2-methyl-2-propanol, C4H10O)","Acta Crystallographica, Section B","2006","62","4","599","605","10.1107/S0108768106015424","","","","","","","","","","","","","","","","","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2100569","6.1741","0.00007","6.12484","0.00007","8.6522","0.00009","90","","90.2691","0.0006","90","","327.183","0.006","","","","","","","","","","","","3","P 1 21/n 1","-P 2yn","14","","","","- Ba Bi O3 -","- Ba Bi O3 -","- Ba4 Bi4 O12 -","4","1","WS5040","Kennedy, Brendan J.; Howard, Christopher J.; Knight, Kevin S.; Zhang, Zhaoming; Zhou, Qingdi","Structures and phase transitions in the ordered double perovskites Ba~2~Bi^III^Bi^V^O~6~ and Ba~2~Bi^III^Sb^V^O~6~","Acta Crystallographica Section B","2006","62","4","537","546","10.1107/S0108768106018842","","","","","","","","","","","","","","","","","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2100570","6.18505","0.00007","6.13219","0.00007","8.65846","0.0001","90","","90.2288","0.0006","90","","328.395","0.007","","","","","","","","","","","","3","I 1 2/m 1","-I 2y","12","","","","- Ba Bi O3 -","- Ba Bi O3 -","- Ba4 Bi4 O12 -","4","0.5","WS5040","Kennedy, Brendan J.; Howard, Christopher J.; Knight, Kevin S.; Zhang, Zhaoming; Zhou, Qingdi","Structures and phase transitions in the ordered double perovskites Ba~2~Bi^III^Bi^V^O~6~ and Ba~2~Bi^III^Sb^V^O~6~","Acta Crystallographica Section B","2006","62","4","537","546","10.1107/S0108768106018842","","","","","","","","","","","","","","","","","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2100571","6.17944","0.00013","6.17944","","15.0393","0.0003","90","","90","","120","","497.344","0.014","","","","","","","","","","","","3","R -3 :H","-R 3","148","","","","- Ba Bi O3 -","- Ba Bi O3 -","- Ba6 Bi6 O18 -","6","0.333333","WS5040","Kennedy, Brendan J.; Howard, Christopher J.; Knight, Kevin S.; Zhang, Zhaoming; Zhou, Qingdi","Structures and phase transitions in the ordered double perovskites Ba~2~Bi^III^Bi^V^O~6~ and Ba~2~Bi^III^Sb^V^O~6~","Acta Crystallographica Section B","2006","62","4","537","546","10.1107/S0108768106018842","","","","","","","","","","","","","","","","","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2100572","8.77586","0.00015","8.77586","","8.77586","","90","","90","","90","","675.879","0.012","","","","","","","","","","","","3","F m -3 m","-F 4 2 3","225","","","","- Ba Bi O3 -","- Ba Bi O3 -","- Ba8 Bi8 O24 -","8","0.0416667","WS5040","Kennedy, Brendan J.; Howard, Christopher J.; Knight, Kevin S.; Zhang, Zhaoming; Zhou, Qingdi","Structures and phase transitions in the ordered double perovskites Ba~2~Bi^III^Bi^V^O~6~ and Ba~2~Bi^III^Sb^V^O~6~","Acta Crystallographica Section B","2006","62","4","537","546","10.1107/S0108768106018842","","","","","","","","","","","","","","","","","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2100573","6.06777","0.00012","6.01862","0.00011","8.50818","0.00016","90","","90.2161","0.001","90","","310.713","0.01","","","","","","","","","","","","4","I 1 2/m 1","-I 2y","12","","","","- Ba2 Bi O6 Sb -","- Ba2 Bi O6 Sb -","- Ba4 Bi2 O12 Sb2 -","2","0.25","WS5040","Kennedy, Brendan J.; Howard, Christopher J.; Knight, Kevin S.; Zhang, Zhaoming; Zhou, Qingdi","Structures and phase transitions in the ordered double perovskites Ba~2~Bi^III^Bi^V^O~6~ and Ba~2~Bi^III^Sb^V^O~6~","Acta Crystallographica Section B","2006","62","4","537","546","10.1107/S0108768106018842","","","","","","","","","","","","","","","","","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2100574","6.05716","0.00008","6.05716","","14.7813","0.0002","90","","90","","120","","469.658","0.009","","","","","","","","","","","","4","R -3 :H","-R 3","148","","","","- Ba2 Bi O6 Sb -","- Ba2 Bi O6 Sb -","- Ba6 Bi3 O18 Sb3 -","3","0.166667","WS5040","Kennedy, Brendan J.; Howard, Christopher J.; Knight, Kevin S.; Zhang, Zhaoming; Zhou, Qingdi","Structures and phase transitions in the ordered double perovskites Ba~2~Bi^III^Bi^V^O~6~ and Ba~2~Bi^III^Sb^V^O~6~","Acta Crystallographica Section B","2006","62","4","537","546","10.1107/S0108768106018842","","","","","","","","","","","","","","","","","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2100575","8.5793","0.0002","8.57934","","8.57934","","90","","90","","90","","631.48","0.015","","","","","","","","","","","","4","F m -3 m","-F 4 2 3","225","","","","- Ba2 Bi O6 Sb -","- Ba2 Bi O6 Sb -","- Ba8 Bi4 O24 Sb4 -","4","0.0208333","WS5040","Kennedy, Brendan J.; Howard, Christopher J.; Knight, Kevin S.; Zhang, Zhaoming; Zhou, Qingdi","Structures and phase transitions in the ordered double perovskites Ba~2~Bi^III^Bi^V^O~6~ and Ba~2~Bi^III^Sb^V^O~6~","Acta Crystallographica Section B","2006","62","4","537","546","10.1107/S0108768106018842","","","","","","","","","","","","","","","","","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2100576","10.9992","0.0001","10.9992","0.0001","6.7639","0.0002","90","","90","","120","","708.68","0.02","296","2","296","2","","","","","","","","4","P 63/m","-P 6c","176","","triethyl-1,3,5-triazine-2,4,6-tricarboxylate","","- C12 H15 N3 O6 -","- C12 H15 N3 O6 -","- C24 H30 N6 O12 -","2","0.166667","BM5031","Tremayne, Maryjane; Kariuki, Benson M.; Chong, Samantha Y.; Seaton, Colin C.","Molecular versus crystal symmetry in tri-substituted triazine, benzene and isocyanurate derivatives","Acta Crystallographica, Section B","2006","62","2","864","874","10.1107/S0108768106020921","","","1.54178","CuKα","","0.0819","0.0764","","","0.207","0.2121","","","","","","1.124","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2100577","10.4105","0.0003","13.1294","0.0005","8.6735","0.0003","90","","98.222","0.002","90","","1173.34","0.07","293","","293","","","","","","","","","4","P 21/n","-P 2yn","14","1,3,5-tris(2-hydroxyethyl)cyanuric acid","1,3,5-tris(2-hydroxyethyl)-1,3,5-triazine-2,4,6(1H,3H,5H)-trione","","- C9 H15 N3 O6 -","- C9 H15 N3 O6 -","- C36 H60 N12 O24 -","4","","BM5031","Tremayne, Maryjane; Kariuki, Benson M.; Chong, Samantha Y.; Seaton, Colin C.","Molecular versus crystal symmetry in tri-substituted triazine, benzene and isocyanurate derivatives","Acta Crystallographica, Section B","2006","62","2","864","874","10.1107/S0108768106020921","","","1.54056","CuKα~1~","","","","","","","","","","1.475","","","","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2100578","10.983","0.0003","10.983","0.0005","6.7555","0.0002","90","","90","","120","","705.72","0.04","293","","293","","","","","","","","","4","P 63/m","-P 6c","176","triethyl-1,3,5-triazine-2,4,6-tricarboxylate","triethyl-1,3,5-triazine-2,4,6-tricarboxylate","","- C12 H15 N3 O6 -","- C12 H15 N3 O6 -","- C24 H30 N6 O12 -","2","0.166667","BM5031","Tremayne, Maryjane; Kariuki, Benson M.; Chong, Samantha Y.; Seaton, Colin C.","Molecular versus crystal symmetry in tri-substituted triazine, benzene and isocyanurate derivatives","Acta Crystallographica, Section B","2006","62","2","864","874","10.1107/S0108768106020921","","","1.54056","CuKα~1~","","","","","","","","","","1.9","","","","","","","has coordinates","277834","2022-09-14","16:39:43",""
"2100579","11.3588","0.0001","11.3588","0.0001","20.2725","0.0003","90","","90","","120","","2265.18","0.04","293","","293","","","","","","","","","3","P 61","P 61","169","triethyl-1,3,5-benzenetricarboxylate","triethyl-1,3,5-benzenetricarboxylate","","- C15 H18 O6 -","- C15 H18 O6 -","- C90 H108 O36 -","6","1","BM5031","Tremayne, Maryjane; Kariuki, Benson M.; Chong, Samantha Y.; Seaton, Colin C.","Molecular versus crystal symmetry in tri-substituted triazine, benzene and isocyanurate derivatives","Acta Crystallographica, Section B","2006","62","2","864","874","10.1107/S0108768106020921","","","1.54056","CuKα~1~","","","","","","","","","","5.36","","","","","","","has coordinates","277834","2022-09-14","16:39:43",""
"2100580","4.8591","0.0012","14.395","0.003","12.25","0.003","90","","92.151","0.016","90","","856.2","0.3","30","2","30","2","","","","","","","","4","P 1 21/n 1","-P 2yn","14","o-acetoamidobenzoic acid alpha polymorph","α-o-acetoamidobenzoic acid","","- C9 H10 N2 O2 -","- C9 H10 N2 O2 -","- C36 H40 N8 O8 -","4","1","BM5034","Broder, Charlotte K.; Barnett, Sarah A.; Gutmann, Matthias J.; Shankland, Kenneth; Wilson, Chick C.","Accurate molecular structures and hydrogen bonding in two polymorphs of <i>ortho</i>-acetamidobenzamide by single-crystal neutron diffraction","Acta Crystallographica Section B","2006","62","5","926","930","10.1107/S0108768106025821","","neutron","","neutron","","0.0572","0.0572","","","0.1278","0.1278","","","","","","1.043","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2100581","7.788","0.001","8.972","0.002","12.547","0.002","90","","101.12","0.01","90","","860.2","0.3","30","2","30","2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","o-acetoamidobenzoic acid beta polymorph","β-o-acetoamidobenzoic acid","","- C9 H10 N2 O2 -","- C9 H10 N2 O2 -","- C36 H40 N8 O8 -","4","1","BM5034","Broder, Charlotte K.; Barnett, Sarah A.; Gutmann, Matthias J.; Shankland, Kenneth; Wilson, Chick C.","Accurate molecular structures and hydrogen bonding in two polymorphs of <i>ortho</i>-acetamidobenzamide by single-crystal neutron diffraction","Acta Crystallographica Section B","2006","62","5","926","930","10.1107/S0108768106025821","","neutron","","neutron","","0.058","0.058","","","0.1476","0.1476","","","","","","1.033","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2100582","13.1804","0.0003","7.5099","0.0002","13.8849","0.0003","90","","111.163","0.0012","90","","1281.68","0.05","120","2","120","2","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","N-(2-iodophenyl)-3-nitrobenzamide","","- C13 H9 I N2 O3 -","- C13 H9 I N2 O3 -","- C52 H36 I4 N8 O12 -","4","1","BM5035","Wardell, James L.; Low, John Nicolson; Skakle, Janet M.S.; Glidewell, Christopher","Isomeric N-(iodophenyl)nitrobenzamides form different three-dimensional framework structures","Acta Crystallographica, Section B","2006","62","2","931","943","10.1107/S0108768106029053","","","0.71073","MoKα","","0.0329","0.0252","","","0.0587","0.0624","","","","","","1.073","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2100583","10.0528","0.0003","4.8703","0.001","13.5719","0.0003","90","","109.945","0.0017","90","","624.63","0.13","120","2","120","2","","","","","","","","5","P 1 c 1","P -2yc","7","","N-(2-iodophenyl)-4-nitrobenzamide","","- C13 H9 I N2 O3 -","- C13 H9 I N2 O3 -","- C26 H18 I2 N4 O6 -","2","1","BM5035","Wardell, James L.; Low, John Nicolson; Skakle, Janet M.S.; Glidewell, Christopher","Isomeric N-(iodophenyl)nitrobenzamides form different three-dimensional framework structures","Acta Crystallographica, Section B","2006","62","2","931","943","10.1107/S0108768106029053","","","0.71073","MoKα","","0.0209","0.019","","","0.047","0.0479","","","","","","1.211","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2100584","11.0552","0.0003","8.9521","0.0002","12.8921","0.0003","90","","96.3899","0.001","90","","1267.97","0.05","120","2","120","2","","","","","","","","5","P 1 21 1","P 2yb","4","","N-(3-iodophenyl)-2-nitrobenzamide","","- C13 H9 I N2 O3 -","- C13 H9 I N2 O3 -","- C52 H36 I4 N8 O12 -","4","2","BM5035","Wardell, James L.; Low, John Nicolson; Skakle, Janet M.S.; Glidewell, Christopher","Isomeric N-(iodophenyl)nitrobenzamides form different three-dimensional framework structures","Acta Crystallographica, Section B","2006","62","2","931","943","10.1107/S0108768106029053","","","0.71073","MoKα","","0.0215","0.0202","","","0.0452","0.0456","","","","","","1.108","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2100585","13.8494","0.0004","10.0495","0.0003","9.4203","0.0003","90","","105.235","0.0016","90","","1265.03","0.07","120","2","120","2","","","","","","","","5","C 1 c 1","C -2yc","9","","N-(3-iodophenyl)-3-nitrobenzamide","","- C13 H9 I N2 O3 -","- C13 H9 I N2 O3 -","- C52 H36 I4 N8 O12 -","4","1","BM5035","Wardell, James L.; Low, John Nicolson; Skakle, Janet M.S.; Glidewell, Christopher","Isomeric N-(iodophenyl)nitrobenzamides form different three-dimensional framework structures","Acta Crystallographica, Section B","2006","62","2","931","943","10.1107/S0108768106029053","","","0.71073","MoKα","","0.0185","0.018","","","0.0525","0.0527","","","","","","1.244","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2100586","7.4798","0.0002","14.0889","0.0007","11.8138","0.0006","90","","93.259","0.003","90","","1242.95","0.09","120","2","120","2","","","","","","","","5","P 1 21/n 1","-P 2yn","14","","N-(3-iodophenyl)-4-nitrobenzamide","","- C13 H9 I N2 O3 -","- C13 H9 I N2 O3 -","- C52 H36 I4 N8 O12 -","4","1","BM5035","Wardell, James L.; Low, John Nicolson; Skakle, Janet M.S.; Glidewell, Christopher","Isomeric N-(iodophenyl)nitrobenzamides form different three-dimensional framework structures","Acta Crystallographica, Section B","2006","62","2","931","943","10.1107/S0108768106029053","","","0.71073","MoKα","","0.0917","0.0838","","","0.2749","0.2857","","","","","","1.173","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2100587","5.1047","0.0003","15.3015","0.0009","16.4806","0.0009","95.356","0.002","95.498","0.002","91.15","0.002","1275.23","0.13","120","2","120","2","","","","","","","","5","P -1","-P 1","2","","N-(4-iodophenyl)-4-nitrobenzamide","","- C13 H9 I N2 O3 -","- C13 H9 I N2 O3 -","- C52 H36 I4 N8 O12 -","4","2","BM5035","Wardell, James L.; Low, John Nicolson; Skakle, Janet M.S.; Glidewell, Christopher","Isomeric N-(iodophenyl)nitrobenzamides form different three-dimensional framework structures","Acta Crystallographica, Section B","2006","62","2","931","943","10.1107/S0108768106029053","","","0.6712","synchrotron","","0.0334","0.0288","","","0.0716","0.0741","","","","","","1.043","","","","has coordinates","277834","2022-09-14","16:39:43",""
"2100588","7.9853","0.0018","8.959","0.002","9.055","0.002","103.228","0.003","100.715","0.003","99.844","0.004","604","0.2","150","2","150","2","","","","","","","","5","P -1","-P 1","2","","","","- C11 H11 N O5 Zn -","- C11 H11 N O5 Zn -","- C22 H22 N2 O10 Zn2 -","2","1","BM5038","S. M. Hawxwell; H. Adams; L. Brammer","Two-dimensional metal-organic frameworks containing linear dicarboxylates","Acta Crystallographica Section B","2006","62","5","808","814","10.1107/S0108768106033283","","","0.71073","MoKα","","0.063","0.0561","","","0.1548","0.1589","","","","","","1.169","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2100589","19.236","0.004","10.588","0.002","16.247","0.003","90","","109.109","0.003","90","","3126.7","1.1","150","2","150","2","","","","","","","","4","C 1 2/c 1","-C 2yc","15","","","","- C28 H24 O14 Zn3 -","- C28 H24 O14 Zn3 -","- C112 H96 O56 Zn12 -","4","0.5","BM5038","S. M. Hawxwell; H. Adams; L. Brammer","Two-dimensional metal-organic frameworks containing linear dicarboxylates","Acta Crystallographica Section B","2006","62","5","808","814","10.1107/S0108768106033283","","","0.71073","MoKα","","0.0726","0.0415","","","0.0894","0.1015","","","","","","1.05","","","","has coordinates,has disorder","176768","2020-10-21","18:00:00",""
"2100590","12.968","0.002","9.761","0.003","18.336","0.002","90","","108.69","0.03","90","","2198.6","0.9","100","2","100","2","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","","","- C36 H44 N4 O18 Zn3 -","- C36 H44 N4 O18 Zn3 -","- C72 H88 N8 O36 Zn6 -","2","0.5","BM5038","S. M. Hawxwell; H. Adams; L. Brammer","Two-dimensional metal-organic frameworks containing linear dicarboxylates","Acta Crystallographica Section B","2006","62","5","808","814","10.1107/S0108768106033283","","","0.846","synchrotron","","0.1346","0.0642","","","0.1175","0.133","","","","","","0.82","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2100591","11.777","0.004","14.727","0.006","19.487","0.007","90","","101.748","0.007","90","","3309","2","150","2","150","2","","","","","","","","5","P 1 21/n 1","-P 2yn","14","","","","- C60 H66 N6 O18 Zn3 -","- C60 H66 N6 O18 Zn3 -","- C120 H132 N12 O36 Zn6 -","2","0.5","BM5038","S. M. Hawxwell; H. Adams; L. Brammer","Two-dimensional metal-organic frameworks containing linear dicarboxylates","Acta Crystallographica Section B","2006","62","5","808","814","10.1107/S0108768106033283","","","0.71073","MoKα","","0.1184","0.0709","","","0.1796","0.2068","","","","","","1.041","","","","has coordinates,has disorder,has Fobs","176768","2020-10-21","18:00:00",""
"2100592","8.3096","0.0003","8.595","0.0003","5.4647","0.0003","90","","90","","90","","390.29","0.03","298","","298","","4500000","","","","","","","4","P 21 21 21","P 2ac 2ab","19","Serine","L-serine-d7","","- C3 D7 N O3 -","- C3 D7 N O3 -","- C12 D28 N4 O12 -","4","1","BS5027","S. A. Moggach; W. G. Marshall; S. Parsons","High-pressure neutron diffraction study of L-serine-I and L-serine-II, and the structure of L-serine-III at 8.1 GPa","Acta Crystallographica, Section B","2006","62","4","815","825","10.1107/S010876810601799X","","neutron","","Neutron","","","","","","","","","","0.385","","","","","","","has coordinates","277834","2022-09-14","16:39:43",""
"2100593","6.87","0.0003","9.6396","0.0005","5.6058","0.0003","90","","90","","90","","371.24","0.03","298","","298","","5200000","","","","","","","4","P 21 21 21","P 2ac 2ab","19","Serine","L-serine-d7","","- C3 D7 N O3 -","- C3 D7 N O3 -","- C12 D28 N4 O12 -","4","1","BS5027","S. A. Moggach; W. G. Marshall; S. Parsons","High-pressure neutron diffraction study of L-serine-I and L-serine-II, and the structure of L-serine-III at 8.1 GPa","Acta Crystallographica, Section B","2006","62","4","815","825","10.1107/S010876810601799X","","neutron","","Neutron","","","","","","","","","","0.377","","","","","","","has coordinates","277834","2022-09-14","16:39:44",""
"2100594","6.6874","0.0003","9.5815","0.0006","5.5619","0.0003","90","","90","","90","","356.38","0.04","298","","298","","7300000","","","","","","","4","P 21 21 21","P 2ac 2ab","19","Serine","L-serine-d7","","- C3 D7 N O3 -","- C3 D7 N O3 -","- C12 D28 N4 O12 -","4","1","BS5027","S. A. Moggach; W. G. Marshall; S. Parsons","High-pressure neutron diffraction study of L-serine-I and L-serine-II, and the structure of L-serine-III at 8.1 GPa","Acta Crystallographica, Section B","2006","62","4","815","825","10.1107/S010876810601799X","","neutron","","Neutron","","","","","","","","","","0.386","","","","","","","has coordinates","277834","2022-09-14","16:39:44",""
"2100595","6.5477","0.0004","9.5405","0.0006","5.6092","0.0004","90","","90","","90","","350.4","0.04","298","","298","","8100000","","","","","","","4","P 21 21 21","P 2ac 2ab","19","Serine","L-serine-d7","","- C3 D7 N O3 -","- C3 D7 N O3 -","- C12 D28 N4 O12 -","4","1","BS5027","S. A. Moggach; W. G. Marshall; S. Parsons","High-pressure neutron diffraction study of L-serine-I and L-serine-II, and the structure of L-serine-III at 8.1 GPa","Acta Crystallographica, Section B","2006","62","4","815","825","10.1107/S010876810601799X","","neutron","","Neutron","","","","","","","","","","0.381","","","","","","","has coordinates","277834","2022-09-14","16:39:44",""
"2100596","11.037","0.002","16.419","0.003","7.1497","0.0014","90","","103.68","0.03","90","","1258.9","0.4","150","2","150","2","","","","","","","","5","C 1 2/m 1","-C 2y","12","","","","- C3 H4 K N3 O4 -","- C3 H4 K N3 O4 -","- C24 H32 K8 N24 O32 -","8","1","BS5033","G. S. Nichol; W. Clegg; M. J. Gutmann; D. M. Tooke","Stoichiometry-dependent structures: an X-ray and neutron single-crystal diffraction study of the effect of reaction stoichiometry on the crystalline products formed in the potassium‒cyanurate system","Acta Crystallographica Section B","2006","62","5","798","807","10.1107/S0108768106025171","","","0.71073","MoKα","","0.0701","0.0576","","","0.1402","0.1508","","","","","","1.058","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2100597","13.062","0.004","6.62","0.002","6.817","0.002","90","","90","","90","","589.5","0.3","150","2","150","2","","","","","","","","5","C m c m","-C 2c 2","63","","","","- C3 H K2 N3 O3 -","- C3 H K2 N3 O3 -","- C12 H4 K8 N12 O12 -","4","0.25","BS5033","G. S. Nichol; W. Clegg; M. J. Gutmann; D. M. Tooke","Stoichiometry-dependent structures: an X-ray and neutron single-crystal diffraction study of the effect of reaction stoichiometry on the crystalline products formed in the potassium‒cyanurate system","Acta Crystallographica Section B","2006","62","5","798","807","10.1107/S0108768106025171","","","0.71073","MoKα","","0.0275","0.0243","","","0.0617","0.0639","","","","","","1.148","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2100598","12.8143","0.0015","16.3214","0.0019","11.8498","0.0014","90","","97.52","0.002","90","","2457","0.5","150","2","150","2","","","","","","","","5","C 1 2/m 1","-C 2y","12","","","","- C12 D17 K3 N12 O16 -","- C12 D17 K3 N12 O16 -","- C48 D68 K12 N48 O64 -","4","0.5","BS5033","G. S. Nichol; W. Clegg; M. J. Gutmann; D. M. Tooke","Stoichiometry-dependent structures: an X-ray and neutron single-crystal diffraction study of the effect of reaction stoichiometry on the crystalline products formed in the potassium‒cyanurate system","Acta Crystallographica Section B","2006","62","5","798","807","10.1107/S0108768106025171","","","0.71073","MoKα","","0.0443","0.0335","","","0.088","0.0949","","","","","","1.071","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2100599","12.824","0.002","16.332","0.003","23.713","0.004","90","","97.514","0.003","90","","4923.8","1.4","150","2","150","2","","","","","","","","5","I 1 2/a 1","-I 2ya","15","","","","- C12 D17 K3 N12 O16 -","- C12 D17 K3 N12 O16 -","- C96 D136 K24 N96 O128 -","8","1","BS5033","G. S. Nichol; W. Clegg; M. J. Gutmann; D. M. Tooke","Stoichiometry-dependent structures: an X-ray and neutron single-crystal diffraction study of the effect of reaction stoichiometry on the crystalline products formed in the potassium‒cyanurate system","Acta Crystallographica Section B","2006","62","5","798","807","10.1107/S0108768106025171","","neutron","","neutron","","0.0678","0.0678","","","0.182","0.182","","","","","","1.033","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2100600","13.1499","0.0015","16.6185","0.0019","11.8444","0.0013","90","","99.584","0.002","90","","2552.2","0.5","150","2","150","2","","","","","","","","5","C 1 2/m 1","-C 2y","12","","","","- C12 H16 N12 O16 Rb3 -","- C12 H16 N12 O16 Rb3 -","- C48 H64 N48 O64 Rb12 -","4","0.5","BS5033","G. S. Nichol; W. Clegg; M. J. Gutmann; D. M. Tooke","Stoichiometry-dependent structures: an X-ray and neutron single-crystal diffraction study of the effect of reaction stoichiometry on the crystalline products formed in the potassium‒cyanurate system","Acta Crystallographica Section B","2006","62","5","798","807","10.1107/S0108768106025171","","","0.71073","MoKα","","0.0485","0.0338","","","0.0723","0.0774","","","","","","1.141","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2100601","6.6614","0.0001","13.3104","0.0002","7.4914","0.0001","90","","90","","90","","664.232","0.017","173","2","173","2","","","","","","","","3","P 21 21 21","P 2ac 2ab","19","Levoglucosan","1,6-anhydro-beta-D-glucopyranose","","- C6 H10 O5 -","- C6 H10 O5 -","- C24 H40 O20 -","4","1","BS5034","L. Smrcok; M. Sládkovicová; V. Langer; C. C. Wilson; M. Koós","On hydrogen bonding in 1,6-anhydro-β-D-glucopyranose (levoglucosan): X-ray and neutron diffraction and DFT study","Acta Crystallographica, Section B","2006","62","2","912","918","10.1107/S010876810602489X","","","0.71073","MoKα","","0.0389","0.032","","","0.0779","0.0832","","","","","","1.022","","","","has coordinates","277834","2022-09-14","16:39:44",""
"2100602","6.656","0.0001","13.314","0.0002","7.468","0.0001","90","","90","","90","","661.799","0.017","100","1","100","2","","","","","","","","3","P 21 21 21","P 2ac 2ab","19","Levoglucosan","1,6-anhydro-beta-D-glucopyranose","","- C6 H10 O5 -","- C6 H10 O5 -","- C24 H40 O20 -","4","1","BS5034","L. Smrcok; M. Sládkovicová; V. Langer; C. C. Wilson; M. Koós","On hydrogen bonding in 1,6-anhydro-β-D-glucopyranose (levoglucosan): X-ray and neutron diffraction and DFT study","Acta Crystallographica, Section B","2006","62","2","912","918","10.1107/S010876810602489X","","neutron","","neutron","","0.0699","0.0698","","","0.181","0.1812","","","","","","1.208","","","","has coordinates","277834","2022-09-14","16:39:44",""
"2100603","8.0348","0.0015","5.8899","0.0008","8.565","0.003","90","","123.59","0.02","90","","337.65","0.16","298","2","298","2","","","","","","","","2","P 1 21/a 1","-P 2yab","14","naphthalene","","","- C10 H8 -","- C10 H8 -","- C20 H16 -","2","0.5","BS5035","F. P. A. Fabbiani; D. R. Allan; S. Parsons; C. R. Pulham","Exploration of the high-pressure behaviour of polycyclic aromatic hydrocarbons: naphthalene, phenanthrene and pyrene","Acta Crystallographica Section B","2006","62","5","826","842","10.1107/S0108768106026814","","","0.71073","MoKα","","0.0999","0.0707","","","0.1578","0.1807","","","","","","1.225","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2100604","7.9948","0.0012","5.8726","0.0008","8.542","0.002","90","","123.677","0.016","90","","333.74","0.12","298","2","298","2","","","","","","","","2","P 1 21/a 1","-P 2yab","14","naphthalene","","","- C10 H8 -","- C10 H8 -","- C20 H16 -","2","0.5","BS5035","F. P. A. Fabbiani; D. R. Allan; S. Parsons; C. R. Pulham","Exploration of the high-pressure behaviour of polycyclic aromatic hydrocarbons: naphthalene, phenanthrene and pyrene","Acta Crystallographica Section B","2006","62","5","826","842","10.1107/S0108768106026814","","","0.71073","MoKα","","0.0919","0.0624","","","0.1754","0.197","","","","","","1.073","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2100605","7.8523","0.0011","5.8106","0.0009","8.474","0.002","90","","124.027","0.016","90","","320.44","0.12","298","2","298","2","","","","","","","","2","P 1 21/a 1","-P 2yab","14","naphthalene","","","- C10 H8 -","- C10 H8 -","- C20 H16 -","2","0.5","BS5035","F. P. A. Fabbiani; D. R. Allan; S. Parsons; C. R. Pulham","Exploration of the high-pressure behaviour of polycyclic aromatic hydrocarbons: naphthalene, phenanthrene and pyrene","Acta Crystallographica Section B","2006","62","5","826","842","10.1107/S0108768106026814","","","0.71073","MoKα","","0.1326","0.0963","","","0.1835","0.2013","","","","","","1.158","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2100606","7.6778","0.0017","5.721","0.001","8.395","0.003","90","","124.55","0.02","90","","303.71","0.16","298","2","298","2","","","","","","","","2","P 1 21/a 1","-P 2yab","14","naphthalene","","","- C10 H8 -","- C10 H8 -","- C20 H16 -","2","0.5","BS5035","F. P. A. Fabbiani; D. R. Allan; S. Parsons; C. R. Pulham","Exploration of the high-pressure behaviour of polycyclic aromatic hydrocarbons: naphthalene, phenanthrene and pyrene","Acta Crystallographica Section B","2006","62","5","826","842","10.1107/S0108768106026814","","","0.71073","MoKα","","0.1573","0.1204","","","0.2932","0.3256","","","","","","1.139","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2100607","15.35","0.09","3.852","0.003","8.65","0.07","90","","103.3","0.4","90","","498","5","298","2","298","2","","","","","","","","2","P 1 21/a 1","-P 2yab","14","pyrene","","","- C16 H10 -","- C16 H10 -","- C32 H20 -","2","0.5","BS5035","F. P. A. Fabbiani; D. R. Allan; S. Parsons; C. R. Pulham","Exploration of the high-pressure behaviour of polycyclic aromatic hydrocarbons: naphthalene, phenanthrene and pyrene","Acta Crystallographica Section B","2006","62","5","826","842","10.1107/S0108768106026814","","","0.71073","MoKα","","0.2523","0.1182","","","0.3024","0.4076","","","","","","1.08","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2100608","15.309","0.004","3.8375","0.0005","8.3341","0.0016","90","","102.606","0.019","90","","477.81","0.17","298","2","298","2","","","","","","","","2","P 1 21/a 1","-P 2yab","14","pyrene","","","- C16 H10 -","- C16 H10 -","- C32 H20 -","2","0.5","BS5035","F. P. A. Fabbiani; D. R. Allan; S. Parsons; C. R. Pulham","Exploration of the high-pressure behaviour of polycyclic aromatic hydrocarbons: naphthalene, phenanthrene and pyrene","Acta Crystallographica Section B","2006","62","5","826","842","10.1107/S0108768106026814","","","0.71073","MoKα","","0.2227","0.1336","","","0.3232","0.4006","","","","","","1.111","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2100609","4.1772","0.00004","4.1772","0.00004","26.3246","0.0004","90","","90","","120","","397.8","0.008","298","","","","","","","","","","","3","P -6 m 2","P -6 2","187","","","","- Al Ca Si -","- Al Ca Si -","- Al6 Ca6 Si6 -","6","0.5","CK5016","K. M. Sparta; R. Müller; M. Merz; G. Roth; P. Adelmann; T. Wolf","Modulated corrugations in the crystal structure of the superconductor CaAlSi","Acta Crystallographica, Section B","2006","62","1","710","718","10.1107/S0108768106025900","","","0.71073","MoKα","","","0.03","","","","0.0817","","","","","","1.961","","","","has coordinates","277834","2022-09-14","16:39:44",""
"2100610","4.1772","0.00004","4.1772","0.00004","21.9372","0.0003","90","","90","","120","","331.5","0.006","298","","","","","","","","","","","3","P -6 m 2","P -6 2","187","","","","- Al Ca Si -","- Al Ca Si -","- Al5 Ca5 Si5 -","5","0.416667","CK5016","K. M. Sparta; R. Müller; M. Merz; G. Roth; P. Adelmann; T. Wolf","Modulated corrugations in the crystal structure of the superconductor CaAlSi","Acta Crystallographica, Section B","2006","62","1","710","718","10.1107/S0108768106025900","","","0.71073","MoKα","","","0.0345","","","","0.0863","","","","","","1.993","","","","has coordinates","277834","2022-09-14","16:39:44",""
"2100611","4.0904","","2.9755","","4.7359","","90","","90.2935","","90","","57.6416","","295","","","","","","","","","","","3","P2/m(\a1/2\g)00","","","","","","- Ga0.444 O3.556 Ti1.444 -","- Ga3.26 O12 Ti1.884 -","- Ga3.26 O12 Ti1.884 -","1","","CK5017","Michiue, Yuichi; Yamamoto, Akiji; Tanaka, Masahiko","Superspace description of the homologous series Ga~4~Ti~m-4~O~2m-2~ with the crystallographic shear structure based on rutile","Acta Crystallographica, Section B","2006","62","2","737","744","10.1107/S010876810602369X","","","0.8","synchrotron","","0.0408","0.0398","","","0.0387","0.0387","","","","","","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2100612","3.6733","0.0004","6.312","0.0005","11.9039","0.0012","92.484","0.008","90.687","0.009","89.941","0.008","275.72","0.05","","","293","","","","","","","","","5","C -1","","","","","","- Cu0.299 Pb0.951 S3.357 Sb0.406 Sn0.851 -","- Cu0.298 Pb1.402 S4 Sb0.598 Sn0.851 -","- Cu0.596 Pb2.804 S8 Sb1.196 Sn1.702 -","2","","CK5020","M. Evain; V. Petricek; Y. Moëlo; C. Maurel","First (3+2)-dimensional superspace approach to the structure of levyclaudite-(Sb), a member of the cylindrite-type minerals","Acta Crystallographica Section B","2006","62","5","775","789","10.1107/S010876810602547X","","","0.71069","MoKα","","0.0741","0.0741","","","0.0895","0.0895","","","","","","2.65","","","","has coordinates","277835","2022-09-14","16:54:50",""
"2100613","27.299","0.002","5.4343","0.0002","17.576","0.001","90","","116.215","0.002","90","","2339.2","0.3","295","","295","","","","","","","","","3","C 1 2/c 1","-C 2yc","15","","(2Z)-1-(2-hydroxyphenyl)-3-phenyl-1,3-propanedione enol","","- C15 H12 O3 -","- C15 H12 O3 -","- C120 H96 O24 -","8","1","DE5027","V. Bertolasi; L. Pretto; G. Gilli; P. Gilli","π-Bond cooperativity and anticooperativity effects in resonance-assisted hydrogen bonds (RAHBs)","Acta Crystallographica, Section B","2006","62","4","850","863","10.1107/S0108768106020933","","","0.7107","MoKα","","0.0865","0.0554","","","0.1247","0.1469","","","","","","1.114","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2100614","13.932","0.001","5.3108","0.0002","17.878","0.001","90","","105.137","0.003","90","","1276.9","0.1","295","","295","","","","","","","","","4","P 1 21/n 1","-P 2yn","14","","(2Z)-1-(2-hydroxy-5-chlorophenyl)-3-phenyl-1,3-propanedione enol","","- C15 H11 Cl O3 -","- C15 H11 Cl O3 -","- C60 H44 Cl4 O12 -","4","1","DE5027","V. Bertolasi; L. Pretto; G. Gilli; P. Gilli","π-Bond cooperativity and anticooperativity effects in resonance-assisted hydrogen bonds (RAHBs)","Acta Crystallographica, Section B","2006","62","4","850","863","10.1107/S0108768106020933","","","0.7107","MoKα","","0.0832","0.0552","","","0.1306","0.155","","","","","","1.111","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2100615","17.602","0.001","6.8423","0.0002","21.662","0.001","90","","90","","90","","2609","0.2","295","","295","","","","","","","","","3","P c a 21","P 2c -2ac","29","","(2Z)-1-(2-hydroxy-5-methylphenyl)-3-phenyl-1,3-propanedione enol","","- C16 H14 O3 -","- C16 H14 O3 -","- C128 H112 O24 -","8","2","DE5027","V. Bertolasi; L. Pretto; G. Gilli; P. Gilli","π-Bond cooperativity and anticooperativity effects in resonance-assisted hydrogen bonds (RAHBs)","Acta Crystallographica, Section B","2006","62","4","850","863","10.1107/S0108768106020933","","","0.7107","MoKα","","0.1214","0.0519","","","0.104","0.1283","","","","","","1","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2100616","14.147","0.001","5.33","0.0003","18.618","0.002","90","","104.777","0.004","90","","1357.4","0.2","295","","295","","","","","","","","","4","P 1 21/n 1","-P 2yn","14","","(2Z)-1-(2-hydroxy-4-methyl-5-chlorophenyl)-3-phenyl-1,3-propanedione enol","","- C16 H13 Cl O3 -","- C16 H13 Cl O3 -","- C64 H52 Cl4 O12 -","4","1","DE5027","V. Bertolasi; L. Pretto; G. Gilli; P. Gilli","π-Bond cooperativity and anticooperativity effects in resonance-assisted hydrogen bonds (RAHBs)","Acta Crystallographica, Section B","2006","62","4","850","863","10.1107/S0108768106020933","","","0.7107","MoKα","","0.0836","0.0554","","","0.1327","0.1602","","","","","","1.122","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2100617","5.6849","0.0001","9.028","0.0002","14.8742","0.0004","74.923","0.001","83.543","0.002","71.815","0.002","699.89","0.03","100","","100","","","","","","","","","5","P -1","-P 1","2","","","","- C14 H14 Cl N O6 -","- C14 H14 Cl N O6 -","- C28 H28 Cl2 N2 O12 -","2","1","DE5027","V. Bertolasi; L. Pretto; G. Gilli; P. Gilli","π-Bond cooperativity and anticooperativity effects in resonance-assisted hydrogen bonds (RAHBs)","Acta Crystallographica, Section B","2006","62","4","850","863","10.1107/S0108768106020933","","","0.7107","MoKα","","0.0413","0.0349","","","0.079","0.0835","","","","","","1.102","","","","has coordinates","209451","2020-10-21","18:00:00",""
"2100618","11.359","0.003","18.383","0.004","23.325","0.007","90","","90","","90","","4871","2","298","","298","","","","","","","","","5","P 21 21 21","P 2ac 2ab","19","","","","- C45 H67 N9 O11 S -","- C45 H60 N9 O11 S -","- C180 H240 N36 O44 S4 -","4","1","GP5007","Altamura, Maria R.; Dapporto Paolo; Fedi, Valentina; Giolitti, Alessandro; Guerri, Annalisa; Guidi, Antonio; Paoli, Paola; Rossi, Patrizia","New monocyclic and acyclic hNK-2 antagonists retaining the β-turn feature. X-ray and molecular modelling studies","Acta Crystallographica, Section B","2006","62","4","889","896","10.1107/S0108768106018167","","","1.5418","CuKα","","0.0634","0.0524","","","0.1284","0.1382","","","","","","1.033","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2100619","14.0346","0.0008","9.8834","0.0007","25.617","0.002","90","","98.152","0.003","90","","3517.4","0.4","298","","298","","","","","","","","","5","P 1 21 1","P 2yb","4","","","","- C37 H48 N4 O4 S -","- C37 H48 N4 O4 S -","- C148 H192 N16 O16 S4 -","4","2","GP5007","Altamura, Maria R.; Dapporto Paolo; Fedi, Valentina; Giolitti, Alessandro; Guerri, Annalisa; Guidi, Antonio; Paoli, Paola; Rossi, Patrizia","New monocyclic and acyclic hNK-2 antagonists retaining the β-turn feature. X-ray and molecular modelling studies","Acta Crystallographica, Section B","2006","62","4","889","896","10.1107/S0108768106018167","","","1.54184","CuKα","","0.1058","0.0748","","","0.1697","0.1868","","","","","","1.069","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2100620","7.851","0.003","21.976","0.005","11.332","0.004","90","","90","0.03","90","","1955.2","1.1","100","2","100","2","","","","","","","","5","P 1 21 1","P 2yb","4","","","","- C6 H31 N5 O15 P2 -","- C6 H31 N5 O15 P2 -","- C24 H124 N20 O60 P8 -","4","2","GP5011","Hołyńska, Małgorzata; Bryndal, Iwona; Lis, Tadeusz","Hypersymmetry in the crystal structure of triammonium bis(O-phospho-L-serinate) trihydrate","Acta Crystallographica, Section B","2006","62","2","919","925","10.1107/S0108768106023573","","","0.71073","MoKα","","0.087","0.0463","","","0.0806","0.0867","","","","","","1.148","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2100621","7.851","0.003","21.976","0.005","5.666","0.002","90","","90","","90","","977.6","0.6","100","2","100","2","","","","","","","","5","P 21 21 21","P 2ac 2ab","19","","","","- C6 H31 N5 O15 P2 -","- C6 H31 N5 O15 P2 -","- C12 H62 N10 O30 P4 -","2","0.5","GP5011","Hołyńska, Małgorzata; Bryndal, Iwona; Lis, Tadeusz","Hypersymmetry in the crystal structure of triammonium bis(O-phospho-L-serinate) trihydrate","Acta Crystallographica, Section B","2006","62","2","919","925","10.1107/S0108768106023573","","","0.71073","MoKα","","0.0498","0.0394","","","0.0986","0.1027","","","","","","1.016","","","","has coordinates,has disorder","277834","2022-09-14","16:39:44",""
"2100622","7.851","0.002","22.048","0.004","11.325","0.003","90","","90.04","0.02","90","","1960.3","0.8","50","2","50","2","","","","","","","","5","P 1 21 1","P 2yb","4","","","","- C6 H31 N5 O15 P2 -","- C6 H31 N5 O15 P2 -","- C24 H124 N20 O60 P8 -","4","2","GP5011","Hołyńska, Małgorzata; Bryndal, Iwona; Lis, Tadeusz","Hypersymmetry in the crystal structure of triammonium bis(O-phospho-L-serinate) trihydrate","Acta Crystallographica, Section B","2006","62","2","919","925","10.1107/S0108768106023573","","","0.71073","MoKα","","0.0867","0.0446","","","0.0972","0.1074","","","","","","1.003","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2100623","7.855","0.002","22.105","0.004","11.317","0.003","90","","90.05","0.02","90","","1965","0.8","200","2","200","2","","","","","","","","5","P 1 21 1","P 2yb","4","","","","- C6 H31 N5 O15 P2 -","- C6 H31 N5 O15 P2 -","- C24 H124 N20 O60 P8 -","4","2","GP5011","Hołyńska, Małgorzata; Bryndal, Iwona; Lis, Tadeusz","Hypersymmetry in the crystal structure of triammonium bis(O-phospho-L-serinate) trihydrate","Acta Crystallographica, Section B","2006","62","2","919","925","10.1107/S0108768106023573","","","0.71073","MoKα","","0.1051","0.0442","","","0.0823","0.0923","","","","","","1.006","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2100624","7.861","0.002","22.163","0.004","11.315","0.003","90","","90.06","0.02","90","","1971.3","0.8","250","2","250","2","","","","","","","","5","P 1 21 1","P 2yb","4","","","","- C6 H31 N5 O15 P2 -","- C6 H31 N5 O15 P2 -","- C24 H124 N20 O60 P8 -","4","2","GP5011","Hołyńska, Małgorzata; Bryndal, Iwona; Lis, Tadeusz","Hypersymmetry in the crystal structure of triammonium bis(O-phospho-L-serinate) trihydrate","Acta Crystallographica, Section B","2006","62","2","919","925","10.1107/S0108768106023573","","","0.71073","MoKα","","0.0971","0.0472","","","0.1088","0.1223","","","","","","1.005","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2100625","14.331","0.007","4.535","0.002","6.514","0.003","90","","91.67","0.02","90","","423.2","0.3","298","","298","","","","","","","","","4","P 1 21/a 1","-P 2yab","14","","","","- H2 O4 P Tl -","- H2 O4 P Tl -","- H8 O16 P4 Tl4 -","4","1","LC5039","Oh, I.H.; Merz, M.; Mattauch, S.; Heger, G.","Structural phase transition and hydrogen ordering of TlH~2~PO~4~ at low temperature","Acta Crystallographica, Section B","2006","62","4","719","728","10.1107/S0108768106018222","","neutron","1.2413","neutron","","","0.051","","","","0.0603","","","","","","3.9","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2100626","14.26","0.02","4.517","0.009","6.497","0.01","90","","92.19","0.13","90","","418.2","1.1","240","","240","","","","","","","","","4","P 1 21/a 1","-P 2yab","14","","","","- H2 O4 P Tl -","- H2 O4 P Tl -","- H8 O16 P4 Tl4 -","4","1","LC5039","Oh, I.H.; Merz, M.; Mattauch, S.; Heger, G.","Structural phase transition and hydrogen ordering of TlH~2~PO~4~ at low temperature","Acta Crystallographica, Section B","2006","62","4","719","728","10.1107/S0108768106018222","","neutron","0.8724","neutron","","","0.0458","","","","0.0544","","","","","","2.21","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2100627","28.483","0.012","9.016","0.005","6.502","0.003","90.09","0.05","92.21","0.03","90.49","0.03","1668.4","1.4","210","","210","","","","","","","","","4","C -1","-P 1 (1/2*x+1/2*y,1/2*x-1/2*y,-z)","2","","","","- H8 O16 P4 Tl4 -","- H2 O4 P Tl -","- H32 O64 P16 Tl16 -","16","","LC5039","Oh, I.H.; Merz, M.; Mattauch, S.; Heger, G.","Structural phase transition and hydrogen ordering of TlH~2~PO~4~ at low temperature","Acta Crystallographica, Section B","2006","62","4","719","728","10.1107/S0108768106018222","","neutron","0.8724","neutron","","","0.0458","","","","0.0544","","","","","","1.933","","","","has coordinates","288351","2023-12-15","18:00:08",""
"2100628","7.595","0.0004","7.595","0.0004","12.0731","0.0006","90","","90","","120","","603.12","0.05","","","300","","","","","","","","","6","P -3 m 1","-P 3 2""","164","","","","- Ag14.585 As0.337 Cu1.415 S8.341 Sb1.663 Se2.659 -","- Ag14.58 As0.34 Cu1.42 S8.34 Sb1.66 Se2.66 -","- Ag14.58 As0.34 Cu1.42 S8.34 Sb1.66 Se2.66 -","1","0.0833333","LC5047","M. Evain; L. Bindi; S. Menchetti","Structure and phase transition of the Se-rich variety of antimonpearceite, [(Ag,Cu)6(Sb,As)2(S,Se)7][Ag9Cu(S,Se)2Se2]","Acta Crystallographica, Section B","2006","62","4","768","774","10.1107/S0108768106022798","","","0.71069","MoKα","","0.0768","0.0489","","","0.0575","0.0596","","","","","","1.8","","","","has coordinates","277836","2022-09-14","17:02:02",""
"2100629","13.1426","0.0014","7.5879","0.0007","23.729","0.004","90","","90","","90","","2366.4","0.5","","","120","","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","","","- Ag14.691 Cu1.309 S8.369 Sb2 Se2.631 -","- Ag14.691 Cu1.309 S8.37 Sb2 Se2.63 -","- Ag58.764 Cu5.236 S33.48 Sb8 Se10.52 -","4","1","LC5047","M. Evain; L. Bindi; S. Menchetti","Structure and phase transition of the Se-rich variety of antimonpearceite, [(Ag,Cu)6(Sb,As)2(S,Se)7][Ag9Cu(S,Se)2Se2]","Acta Crystallographica, Section B","2006","62","4","768","774","10.1107/S0108768106022798","","","0.71069","MoKα","","0.0994","0.0692","","","0.0731","0.0758","","","","","","1.8","","","","has coordinates","277836","2022-09-14","17:02:02",""
"2100630","8.367","0.0002","8.4724","0.0002","23.6852","0.0005","90","","92.514","0.001","90","","1677.39","0.07","90","","90","","","","","","","","","3","P 1 21/c 1","-P 2ybc","14","4-O-Methylalpinumisoflavone","","","- C21 H18 O5 -","- C21 H18 O5 -","- C84 H72 O20 -","4","1","SN5034","R. Kingsford-Adaboh; B. Dittrich; C. B. Hübschle; W. S. K. Gbewonyo; H. Okamoto; M. Kimura; H. Ishida","Invariom structure refinement, electrostatic potential and toxicity of 4-O-methylalpinumisoflavone, O,O-dimethylalpinumisoflavone and 5-O-methyl-4-O-(3-methylbut-2-en-1-yl)alpinumisoflavone","Acta Crystallographica, Section B","2006","62","4","843","849","10.1107/S0108768106019616","","","0.71073","MoKα","","0.0791","0.0296","","","","0.0208","","","","","","1.1422","","","","has coordinates","192324","2020-10-21","18:00:00",""
"2100631","9.0604","0.0007","19.0147","0.0014","10.5963","0.0008","90","","101.333","0.002","90","","1789.9","0.2","90","","90","","","","","","","","","3","P 1 21/n 1","-P 2yn","14","O,O-Dimethylalpinumisoflavone","","","- C22 H20 O5 -","- C22 H20 O5 -","- C88 H80 O20 -","4","1","SN5034","R. Kingsford-Adaboh; B. Dittrich; C. B. Hübschle; W. S. K. Gbewonyo; H. Okamoto; M. Kimura; H. Ishida","Invariom structure refinement, electrostatic potential and toxicity of 4-O-methylalpinumisoflavone, O,O-dimethylalpinumisoflavone and 5-O-methyl-4-O-(3-methylbut-2-en-1-yl)alpinumisoflavone","Acta Crystallographica, Section B","2006","62","4","843","849","10.1107/S0108768106019616","","","0.71073","MoKα","","0.1214","0.0428","","","","0.0279","","","","","","1.3036","","","","has coordinates","192325","2020-10-21","18:00:00",""
"2100632","11.9602","0.0003","18.6249","0.0005","19.9648","0.0005","90","","90","","90","","4447.3","0.2","120","","120","","","","","","","","","3","P n a 21","P 2c -2n","33","","","","- C52 H52 O10 -","- C52 H52 O10 -","- C208 H208 O40 -","4","1","SN5034","R. Kingsford-Adaboh; B. Dittrich; C. B. Hübschle; W. S. K. Gbewonyo; H. Okamoto; M. Kimura; H. Ishida","Invariom structure refinement, electrostatic potential and toxicity of 4-O-methylalpinumisoflavone, O,O-dimethylalpinumisoflavone and 5-O-methyl-4-O-(3-methylbut-2-en-1-yl)alpinumisoflavone","Acta Crystallographica, Section B","2006","62","4","843","849","10.1107/S0108768106019616","","","0.71073","MoKα","","0.0481","0.0286","","","","0.0213","","","","","","1.5864","","","","has coordinates","277834","2022-09-14","16:39:44",""
"2100633","12.3378","0.0015","14.417","0.002","16.1439","0.0016","100.927","0.009","106.487","0.008","104.11","0.01","2565","0.6","","","293","","","","","","","","","5","P -1","-P 1","2","","","","- C12 H36 Mo8 N4 O30 -","- C12 H28 Mo8 N4 O30 -","- C36 H84 Mo24 N12 O90 -","3","1.5","SN5039","M. Evain; V. Petricek; V. Coué; R. Dessapt; M. Bujoli-Doeuff; S. Jobic","Commensurate (C6H14N2)2[Mo8O26]·4H2O and incommensurate (C6H14N2)2[Mo8O26]·4.66H2O: a structural versatility linked to solvent content","Acta Crystallographica, Section B","2006","62","2","790","797","10.1107/S0108768106025791","","","0.71069","MoKα","","0.1146","0.0576","","","0.1076","0.1351","","","","","","1.43","","","","has coordinates","277836","2022-09-14","17:02:02",""
"2100634","7.8907","0.0005","10.0855","0.0003","12.4131","0.0008","113.685","0.004","92.857","0.007","101.244","0.005","878.2","0.09","","","293","","","","","","","","","5","P-1(\a\b\g)0","","","","","","- C12 H37.32 Mo8 N4 O30.66 -","- C12 H28 Mo8 N4 O30.682 -","- C12 H28 Mo8 N4 O30.682 -","1","","SN5039","M. Evain; V. Petricek; V. Coué; R. Dessapt; M. Bujoli-Doeuff; S. Jobic","Commensurate (C6H14N2)2[Mo8O26]·4H2O and incommensurate (C6H14N2)2[Mo8O26]·4.66H2O: a structural versatility linked to solvent content","Acta Crystallographica, Section B","2006","62","2","790","797","10.1107/S0108768106025791","","","0.71069","MoKα","","0.1076","0.0517","","","0.1194","0.1327","","","","","","1.34","","","","has coordinates","198633","2020-10-21","18:00:00",""
"2100635","5.1979","0.0004","5.1979","","13.339","0.002","90","","90","","120","","312.11","0.05","","","","","","","","","","","","2","R -3 c :H","-R 3 2""c","167","Iron Fluoride","Iron(III) fluoride","","- F3 Fe -","- F3 Fe -","- F18 Fe6 -","6","0.166667","AV5063","Jørgensen, Jens-Erik; Smith, R. I.","On the compression mechanism of FeF~3~","Acta Crystallographica Section B","2006","62","6","987","992","10.1107/S0108768106030023","powder diffraction","neutron","","neutron","","","","","","","","","","","","","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2100636","2.9034","0.0012","2.9034","","2.8397","0.0021","90","","90","","120","","20.731","0.012","","","","","","","","","","","","2","P -6 m 2","P -6 2","187","","","","- C W -","- C W -","- C W -","1","0.0833333","AV5063","Jørgensen, Jens-Erik; Smith, R. I.","On the Compression Mechanism of FeF3","Acta Crystallographica, Section B","2006","62","6","987","992","10.1107/S0108768106030023","powder diffraction","","","","","","","","","","","","","","","","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2100637","3.5451","0.0024","3.5451","","3.5451","","90","","90","","90","","44.56","0.09","","","","","","","","","","","","1","F m -3 m","-F 4 2 3","225","","","","- Ni -","- Ni -","- Ni4 -","4","0.0208333","AV5063","Jørgensen, Jens-Erik; Smith, R. I.","On the Compression Mechanism of FeF3","Acta Crystallographica, Section B","2006","62","6","987","992","10.1107/S0108768106030023","powder diffraction","","","","","","","","","","","","","","","","","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2100638","5.0094","0.0005","5.0094","","13.3971","0.0021","90","","90","","120","","291.15","0.05","","","","","","","","","","","","2","R -3 c :H","-R 3 2""c","167","Iron Fluoride","Iron(III) fluoride","","- F3 Fe -","- F3 Fe -","- F18 Fe6 -","6","0.166667","AV5063","Jørgensen, Jens-Erik; Smith, R. I.","On the compression mechanism of FeF~3~","Acta Crystallographica Section B","2006","62","6","987","992","10.1107/S0108768106030023","powder diffraction","neutron","","neutron","","","","","","","","","","","","","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2100639","2.9039","0.0023","2.9039","","2.8293","0.0035","90","","90","","120","","20.662","0.018","","","","","","","","","","","","2","P -6 m 2","P -6 2","187","","","","- C W -","- C W -","- C W -","1","0.0833333","AV5063","Jørgensen, Jens-Erik; Smith, R. I.","On the Compression Mechanism of FeF3","Acta Crystallographica, Section B","2006","62","6","987","992","10.1107/S0108768106030023","powder diffraction","","","","","","","","","","","","","","","","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2100640","3.5359","0.0025","3.5359","","3.5359","","90","","90","","90","","44.21","0.09","","","","","","","","","","","","1","F m -3 m","-F 4 2 3","225","","","","- Ni -","- Ni -","- Ni4 -","4","0.0208333","AV5063","Jørgensen, Jens-Erik; Smith, R. I.","On the Compression Mechanism of FeF3","Acta Crystallographica, Section B","2006","62","6","987","992","10.1107/S0108768106030023","powder diffraction","","","","","","","","","","","","","","","","","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2100641","4.919","0.0005","4.919","","13.4307","0.002","90","","90","","120","","281.44","0.05","","","","","","","","","","","","2","R -3 c :H","-R 3 2""c","167","Iron Fluoride","Iron(III) fluoride","","- F3 Fe -","- F3 Fe -","- F18 Fe6 -","6","0.166667","AV5063","Jørgensen, Jens-Erik; Smith, R. I.","On the compression mechanism of FeF~3~","Acta Crystallographica Section B","2006","62","6","987","992","10.1107/S0108768106030023","powder diffraction","neutron","","neutron","","","","","","","","","","","","","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2100642","2.896","0.0018","2.896","","2.8389","0.0028","90","","90","","120","","20.62","0.014","","","","","","","","","","","","2","P -6 m 2","P -6 2","187","","","","- C W -","- C W -","- C W -","1","0.0833333","AV5063","Jørgensen, Jens-Erik; Smith, R. I.","On the Compression Mechanism of FeF3","Acta Crystallographica, Section B","2006","62","6","987","992","10.1107/S0108768106030023","powder diffraction","","","","","","","","","","","","","","","","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2100643","3.5315","0.003","3.5315","","3.5315","","90","","90","","90","","44.04","0.11","","","","","","","","","","","","1","F m -3 m","-F 4 2 3","225","","","","- Ni -","- Ni -","- Ni4 -","4","0.0208333","AV5063","Jørgensen, Jens-Erik; Smith, R. I.","On the Compression Mechanism of FeF3","Acta Crystallographica, Section B","2006","62","6","987","992","10.1107/S0108768106030023","powder diffraction","","","","","","","","","","","","","","","","","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2100644","4.7683","0.0005","4.7683","","13.4386","0.0022","90","","90","","120","","264.61","0.05","","","","","","","","","","","","2","R -3 c :H","-R 3 2""c","167","Iron Fluoride","Iron(III) fluoride","","- F3 Fe -","- F3 Fe -","- F18 Fe6 -","6","0.166667","AV5063","Jørgensen, Jens-Erik; Smith, R. I.","On the compression mechanism of FeF~3~","Acta Crystallographica Section B","2006","62","6","987","992","10.1107/S0108768106030023","powder diffraction","neutron","","neutron","","","","","","","","","","","","","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2100645","2.8934","0.0016","2.8934","","2.8315","0.0024","90","","90","","120","","20.528","0.013","","","","","","","","","","","","2","P -6 m 2","P -6 2","187","","","","- C W -","- C W -","- C W -","1","0.0833333","AV5063","Jørgensen, Jens-Erik; Smith, R. I.","On the Compression Mechanism of FeF3","Acta Crystallographica, Section B","2006","62","6","987","992","10.1107/S0108768106030023","powder diffraction","","","","","","","","","","","","","","","","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2100646","3.5251","0.002","3.5251","","3.5251","","90","","90","","90","","43.8","0.08","","","","","","","","","","","","1","F m -3 m","-F 4 2 3","225","","","","- Ni -","- Ni -","- Ni4 -","4","0.0208333","AV5063","Jørgensen, Jens-Erik; Smith, R. I.","On the Compression Mechanism of FeF3","Acta Crystallographica, Section B","2006","62","6","987","992","10.1107/S0108768106030023","powder diffraction","","","","","","","","","","","","","","","","","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2100647","4.6866","0.0006","4.6866","","13.3677","0.003","90","","90","","120","","254.27","0.07","","","","","","","","","","","","2","R -3 c :H","-R 3 2""c","167","Iron Fluoride","Iron(III) fluoride","","- F3 Fe -","- F3 Fe -","- F18 Fe6 -","6","0.166667","AV5063","Jørgensen, Jens-Erik; Smith, R. I.","On the compression mechanism of FeF~3~","Acta Crystallographica Section B","2006","62","6","987","992","10.1107/S0108768106030023","powder diffraction","neutron","","neutron","","","","","","","","","","","","","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2100648","2.89","0.0021","2.89","","2.8212","0.0032","90","","90","","120","","20.406","0.017","","","","","","","","","","","","2","P -6 m 2","P -6 2","187","","","","- C W -","- C W -","- C W -","1","0.0833333","AV5063","Jørgensen, Jens-Erik; Smith, R. I.","On the Compression Mechanism of FeF3","Acta Crystallographica, Section B","2006","62","6","987","992","10.1107/S0108768106030023","powder diffraction","","","","","","","","","","","","","","","","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2100649","3.5194","0.0031","3.5194","","3.5194","","90","","90","","90","","43.59","0.12","","","","","","","","","","","","1","F m -3 m","-F 4 2 3","225","","","","- Ni -","- Ni -","- Ni4 -","4","0.0208333","AV5063","Jørgensen, Jens-Erik; Smith, R. I.","On the Compression Mechanism of FeF3","Acta Crystallographica, Section B","2006","62","6","987","992","10.1107/S0108768106030023","powder diffraction","","","","","","","","","","","","","","","","","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2100650","5.1145","0.0005","5.1145","","13.347","0.002","90","","90","","120","","302.36","0.05","","","","","","","","","","","","2","R -3 c :H","-R 3 2""c","167","Iron Fluoride","Iron(III) fluoride","","- F3 Fe -","- F3 Fe -","- F18 Fe6 -","6","0.166667","AV5063","Jørgensen, Jens-Erik; Smith, R. I.","On the compression mechanism of FeF~3~","Acta Crystallographica Section B","2006","62","6","987","992","10.1107/S0108768106030023","","neutron","","neutron","","","","","","","","","","","","","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2100651","2.9036","0.0017","2.9036","","2.828","0.003","90","","90","","120","","20.646","0.014","","","","","","","","","","","","2","P -6 m 2","P -6 2","187","","","","- C W -","- C W -","- C W -","1","0.0833333","AV5063","Jørgensen, Jens-Erik; Smith, R. I.","On the Compression Mechanism of FeF3","Acta Crystallographica, Section B","2006","62","6","987","992","10.1107/S0108768106030023","","","","","","","","","","","","","","","","","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2100652","3.54","0.002","3.5398","","3.5398","","90","","90","","90","","44.36","0.09","","","","","","","","","","","","1","F m -3 m","-F 4 2 3","225","","","","- Ni -","- Ni -","- Ni4 -","4","0.0208333","AV5063","Jørgensen, Jens-Erik; Smith, R. I.","On the Compression Mechanism of FeF3","Acta Crystallographica, Section B","2006","62","6","987","992","10.1107/S0108768106030023","","","","","","","","","","","","","","","","","","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2100653","4.9636","0.0005","4.9636","","13.419","0.002","90","","90","","120","","286.32","0.05","","","","","","","","","","","","2","R -3 c :H","-R 3 2""c","167","Iron Fluoride","Iron(III) fluoride","","- F3 Fe -","- F3 Fe -","- F18 Fe6 -","6","0.166667","AV5063","Jørgensen, Jens-Erik; Smith, R. I.","On the compression mechanism of FeF~3~","Acta Crystallographica Section B","2006","62","6","987","992","10.1107/S0108768106030023","","neutron","","neutron","","","","","","","","","","","","","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2100654","2.9017","0.0018","2.9017","","2.834","0.003","90","","90","","120","","20.668","0.014","","","","","","","","","","","","2","P -6 m 2","P -6 2","187","","","","- C W -","- C W -","- C W -","1","0.0833333","AV5063","Jørgensen, Jens-Erik; Smith, R. I.","On the Compression Mechanism of FeF3","Acta Crystallographica, Section B","2006","62","6","987","992","10.1107/S0108768106030023","","","","","","","","","","","","","","","","","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2100655","3.533","0.003","3.5327","","3.5327","","90","","90","","90","","44.09","0.1","","","","","","","","","","","","1","F m -3 m","-F 4 2 3","225","","","","- Ni -","- Ni -","- Ni4 -","4","0.0208333","AV5063","Jørgensen, Jens-Erik; Smith, R. I.","On the Compression Mechanism of FeF3","Acta Crystallographica, Section B","2006","62","6","987","992","10.1107/S0108768106030023","","","","","","","","","","","","","","","","","","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2100656","4.84","0.0004","4.84","","13.4413","0.0019","90","","90","","120","","272.69","0.04","","","","","","","","","","","","2","R -3 c :H","-R 3 2""c","167","Iron Fluoride","Iron(III) fluoride","","- F3 Fe -","- F3 Fe -","- F18 Fe6 -","6","0.166667","AV5063","Jørgensen, Jens-Erik; Smith, R. I.","On the compression mechanism of FeF~3~","Acta Crystallographica Section B","2006","62","6","987","992","10.1107/S0108768106030023","","neutron","","neutron","","","","","","","","","","","","","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2100657","2.8991","0.0016","2.8991","","2.834","0.003","90","","90","","120","","20.624","0.013","","","","","","","","","","","","2","P -6 m 2","P -6 2","187","","","","- C W -","- C W -","- C W -","1","0.0833333","AV5063","Jørgensen, Jens-Erik; Smith, R. I.","On the Compression Mechanism of FeF3","Acta Crystallographica, Section B","2006","62","6","987","992","10.1107/S0108768106030023","","","","","","","","","","","","","","","","","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2100658","3.532","0.002","3.5316","","3.5316","","90","","90","","90","","44.04","0.09","","","","","","","","","","","","1","F m -3 m","-F 4 2 3","225","","","","- Ni -","- Ni -","- Ni4 -","4","0.0208333","AV5063","Jørgensen, Jens-Erik; Smith, R. I.","On the Compression Mechanism of FeF3","Acta Crystallographica, Section B","2006","62","6","987","992","10.1107/S0108768106030023","","","","","","","","","","","","","","","","","","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2100659","4.7202","0.0005","4.7202","","13.411","0.002","90","","90","","120","","258.77","0.05","","","","","","","","","","","","2","R -3 c :H","-R 3 2""c","167","Iron Fluoride","Iron(III) fluoride","","- F3 Fe -","- F3 Fe -","- F18 Fe6 -","6","0.166667","AV5063","Jørgensen, Jens-Erik; Smith, R. I.","On the compression mechanism of FeF~3~","Acta Crystallographica Section B","2006","62","6","987","992","10.1107/S0108768106030023","","neutron","","neutron","","","","","","","","","","","","","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2100660","2.889","0.0016","2.889","","2.827","0.003","90","","90","","120","","20.434","0.014","","","","","","","","","","","","2","P -6 m 2","P -6 2","187","","","","- C W -","- C W -","- C W -","1","0.0833333","AV5063","Jørgensen, Jens-Erik; Smith, R. I.","On the Compression Mechanism of FeF3","Acta Crystallographica, Section B","2006","62","6","987","992","10.1107/S0108768106030023","","","","","","","","","","","","","","","","","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2100661","3.521","0.002","3.5206","","3.5206","","90","","90","","90","","43.64","0.09","","","","","","","","","","","","1","F m -3 m","-F 4 2 3","225","","","","- Ni -","- Ni -","- Ni4 -","4","0.0208333","AV5063","Jørgensen, Jens-Erik; Smith, R. I.","On the Compression Mechanism of FeF3","Acta Crystallographica, Section B","2006","62","6","987","992","10.1107/S0108768106030023","","","","","","","","","","","","","","","","","","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2100662","5.1404","0.001","11.363","0.002","9.885","0.002","90","","96.21","0.03","90","","574","0.19","295","2","293","2","","","","","","","","3","P 1 21/n 1","-P 2yn","14","1,2,3-trichloropropane","1,2,3-trichloropropane","","- C3 H5 Cl3 -","- C3 H5 Cl3 -","- C12 H20 Cl12 -","4","1","AV5065","Marcin Podsiad{λ}o; Andrzej Katrusiak","Pressure-frozen 1,2,3-trichloropropane","Acta Crystallographica Section B","2006","62","6","1071","1077","10.1107/S0108768106030229","","","0.71073","MoKα","","0.0798","0.0625","","","0.1508","0.1668","","","","","","1.033","","","","has coordinates,has Fobs","201972","2020-10-21","18:00:00",""
"2100663","5.1285","0.001","11.377","0.002","9.859","0.002","90","","96.13","0.03","90","","571.95","0.19","295","2","293","2","","","","","","","","3","P 1 21/n 1","-P 2yn","14","1,2,3-trichloropropane","","","- C3 H5 Cl3 -","- C3 H5 Cl3 -","- C12 H20 Cl12 -","4","1","AV5065","Marcin Podsiad{λ}o; Andrzej Katrusiak","Pressure-frozen 1,2,3-trichloropropane","Acta Crystallographica Section B","2006","62","6","1071","1077","10.1107/S0108768106030229","","","0.71073","MoKα","","0.0718","0.0607","","","0.151","0.1616","","","","","","1.021","","","","has coordinates,has Fobs","201972","2020-10-21","18:00:00",""
"2100664","5.065","0.001","7.181","0.001","5.508","0.001","90","","115.07","0.03","90","","181.46","0.07","224","2","224","2","","","","","","","","3","P 1 21/c 1","-P 2ybc","14","ethylenediamine","1,2-diaminoethane phase I alpha","","- C2 H8 N2 -","- C2 H8 N2 -","- C4 H16 N4 -","2","0.5","AV5066","Budzianowski, Armand; Olejniczak, Anna; Katrusiak, Andrzej","Competing hydrogen-bonding patterns and phase transitions of 1,2-diaminoethane at varied temperature and pressure","Acta Crystallographica Section B","2006","62","6","1078","1089","10.1107/S010876810602982X","","","0.71073","MoKα","","0.0575","0.0451","","","0.1232","0.1324","","","","","","1.111","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2100665","5.07","0.001","7.185","0.001","5.501","0.001","90","","115.11","0.03","90","","181.45","0.07","243","2","243","2","","","","","","","","3","P 1 21/c 1","-P 2ybc","14","ethylenediamine","1,2-diaminoethane phase I alpha","","- C2 H8 N2 -","- C2 H8 N2 -","- C4 H16 N4 -","2","0.5","AV5066","Budzianowski, Armand; Olejniczak, Anna; Katrusiak, Andrzej","Competing hydrogen-bonding patterns and phase transitions of 1,2-diaminoethane at varied temperature and pressure","Acta Crystallographica Section B","2006","62","6","1078","1089","10.1107/S010876810602982X","","","0.71073","MoKα","","0.0464","0.0398","","","0.1071","0.1121","","","","","","1.105","","","","has coordinates,has Fobs","176428","2020-10-21","18:00:00",""
"2100666","5.102","0.001","7.197","0.001","5.535","0.001","90","","115.18","0.03","90","","183.93","0.07","274","2","274","2","","","","","","","","3","P 1 21/c 1","-P 2ybc","14","ethylenediamine","1,2-diaminoethane phase I alpha","","- C2 H8 N2 -","- C2 H8 N2 -","- C4 H16 N4 -","2","0.5","AV5066","Budzianowski, Armand; Olejniczak, Anna; Katrusiak, Andrzej","Competing hydrogen-bonding patterns and phase transitions of 1,2-diaminoethane at varied temperature and pressure","Acta Crystallographica Section B","2006","62","6","1078","1089","10.1107/S010876810602982X","","","0.71073","MoKα","","0.1","0.085","","","0.1958","0.2101","","","","","","1.035","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2100667","5.078","0.005","7.204","0.008","5.528","0.012","90","","115.24","0.18","90","","182.9","0.6","296","2","296","2","","","","","","","","3","P 1 21/c 1","-P 2ybc","14","ethylenediamine","1,2-diaminoethane phase I alpha","","- C2 H8 N2 -","- C2 H8 N2 -","- C4 H16 N4 -","2","0.5","AV5066","Budzianowski, Armand; Olejniczak, Anna; Katrusiak, Andrzej","Competing hydrogen-bonding patterns and phase transitions of 1,2-diaminoethane at varied temperature and pressure","Acta Crystallographica Section B","2006","62","6","1078","1089","10.1107/S010876810602982X","","","0.71073","MoKα","","0.108","0.0838","","","0.1209","0.1297","","","","","","1.245","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2100668","4.949","0.006","7.704","0.008","4.96","0.03","90","","116.7","1.1","90","","168.9","1.9","296","2","296","2","","","","","","","","3","P 1 21/c 1","-P 2ybc","14","ethylenediamine","1,2-diaminoethane phase I beta","","- C2 H8 N2 -","- C2 H8 N2 -","- C4 H16 N4 -","2","0.5","AV5066","Budzianowski, Armand; Olejniczak, Anna; Katrusiak, Andrzej","Competing hydrogen-bonding patterns and phase transitions of 1,2-diaminoethane at varied temperature and pressure","Acta Crystallographica Section B","2006","62","6","1078","1089","10.1107/S010876810602982X","","","0.71073","MoKα","","0.146","0.1423","","","0.2646","0.2664","","","","","","1.76","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2100669","4.82","0.05","7.563","0.005","4.873","0.018","90","","114.5","0.8","90","","162","2","296","2","296","2","","","","","","","","3","P 1 21/c 1","-P 2ybc","14","ethylenediamine","1,2-diaminoethane phase I beta","","- C2 H8 N2 -","- C2 H8 N2 -","- C4 H16 N4 -","2","0.5","AV5066","Budzianowski, Armand; Olejniczak, Anna; Katrusiak, Andrzej","Competing hydrogen-bonding patterns and phase transitions of 1,2-diaminoethane at varied temperature and pressure","Acta Crystallographica Section B","2006","62","6","1078","1089","10.1107/S010876810602982X","","","0.71073","MoKα","","0.0879","0.0637","","","0.1739","0.2116","","","","","","0.959","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2100670","9.69","0.1","7.488","0.005","4.849","0.014","90","","114","0.7","90","","321","4","296","2","296","2","","","","","","","","3","P 1 21/c 1","-P 2ybc","14","ethylenediamine","1,2-diaminoethane phase I gamma","","- C2 H8 N2 -","- C2 H8 N2 -","- C8 H32 N8 -","4","1","AV5066","Budzianowski, Armand; Olejniczak, Anna; Katrusiak, Andrzej","Competing hydrogen-bonding patterns and phase transitions of 1,2-diaminoethane at varied temperature and pressure","Acta Crystallographica Section B","2006","62","6","1078","1089","10.1107/S010876810602982X","","","0.71073","MoKα","","0.241","0.2374","","","0.4312","0.4331","","","","","","1.393","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2100671","5.1","0.03","5.212","0.002","7.262","0.012","90","","111.6","0.4","90","","179.5","1.2","296","2","296","2","","","","","","","","3","P 1 21/c 1","-P 2ybc","14","ethylenediamine","1,2-diaminoethane phase II","","- C2 H8 N2 -","- C2 H8 N2 -","- C4 H16 N4 -","2","0.5","AV5066","Budzianowski, Armand; Olejniczak, Anna; Katrusiak, Andrzej","Competing hydrogen-bonding patterns and phase transitions of 1,2-diaminoethane at varied temperature and pressure","Acta Crystallographica Section B","2006","62","6","1078","1089","10.1107/S010876810602982X","","","0.71073","MoKα","","0.0681","0.0552","","","0.0966","0.1036","","","","","","1.096","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2100672","5.031","0.01","5.132","0.003","7.167","0.005","90","","110.6","0.12","90","","173.2","0.4","296","2","296","2","","","","","","","","3","P 1 21/c 1","-P 2ybc","14","ethylenediamine","1,2-diaminoethane phase II","","- C2 H8 N2 -","- C2 H8 N2 -","- C4 H16 N4 -","2","0.5","AV5066","Budzianowski, Armand; Olejniczak, Anna; Katrusiak, Andrzej","Competing hydrogen-bonding patterns and phase transitions of 1,2-diaminoethane at varied temperature and pressure","Acta Crystallographica Section B","2006","62","6","1078","1089","10.1107/S010876810602982X","","","0.71073","MoKα","","0.0886","0.0737","","","0.2315","0.2533","","","","","","1.215","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2100673","4.9921","0.0018","5.137","0.004","7.2","0.004","90","","110.87","0.05","90","","172.53","0.19","296","2","296","2","","","","","","","","3","P 1 21/c 1","-P 2ybc","14","ethylenediamine","1,2-diaminoethane phase II","","- C2 H8 N2 -","- C2 H8 N2 -","- C4 H16 N4 -","2","0.5","AV5066","Budzianowski, Armand; Olejniczak, Anna; Katrusiak, Andrzej","Competing hydrogen-bonding patterns and phase transitions of 1,2-diaminoethane at varied temperature and pressure","Acta Crystallographica Section B","2006","62","6","1078","1089","10.1107/S010876810602982X","","","0.71073","MoKα","","0.0653","0.0585","","","0.1394","0.1486","","","","","","1.074","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2100674","8.2033195","0.0000004","8.2033195","0.0000004","4.3941092","0.000001","90","","90","","120","","256.083","0.00006","273","","298","","","","","","","","","3","P 3","P 3","143","Gallium Arseniate","","","- As Ga O4 -","- As0.75 Ga0.75 Ge0.75 O4.5 -","- As3 Ga3 Ge3 O18 -","4","1.33333","AV5074","Santamaría-Pérez, David; Haines, Julien; Amador, Ulises; Morán, Emilio; Vegas, Angel","Structural characterization of a new high-pressure phase of GaAsO~4~","Acta Crystallographica Section B","2006","62","6","1019","1024","10.1107/S0108768106039760","","","","CuKα","","","","","","","","","","","","","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2100675","11.0771","0.0005","11.0771","0.0005","11.0771","0.0005","90","","90","","90","","1359.18","0.11","273","","","","","","","","","","","2","F d -3 m :2","-F 4vw 2vw 3","227","","","","- As2 O3 -","- As2 O2.99994 -","- As32 O47.999 -","16","0.0833333","AV5074","Santamaría-Pérez, David; Haines, Julien; Amador, Ulises; Morán, Emilio; Vegas, Angel","Structural characterization of a new high-pressure phase of GaAsO~4~","Acta Crystallographica Section B","2006","62","6","1019","1024","10.1107/S0108768106039760","","","","CuKα","","","","","","","","","","","","","","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2100676","12.031","0.002","4.3385","0.0009","14.795","0.003","90","","109.51","0.03","90","","727.9","0.3","293","2","293","2","","","","","","","","3","C 1 2/c 1","-C 2yc","15","methylene bromide","Dibromomethane","","- C H2 Br2 -","- C H2 Br2 -","- C8 H16 Br16 -","8","1","BK5037","Marcin Podsiad{λ}o; Kamil F. Dziubek; Marek Szafranski; Andrzej Katrusiak","Molecular interactions in crystalline dibromomethane and diiodomethane, and the stabilities of their high-pressure and low-temperature phases","Acta Crystallographica Section B","2006","62","6","1090","1098","10.1107/S0108768106034963","","","0.71073","MoKα","","0.1616","0.0676","","","0.1293","0.1486","","","","","","0.891","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2100677","7.3128","0.0015","13.074","0.003","4.7465","0.0009","90","","90","","90","","453.8","0.16","293","2","293","2","","","","","","","","3","F m m 2","F 2 -2","42","methylene iodide","Diiodomethane","","- C H2 I2 -","- C H2 I2 -","- C4 H8 I8 -","4","0.25","BK5037","Marcin Podsiad{λ}o; Kamil F. Dziubek; Marek Szafranski; Andrzej Katrusiak","Molecular interactions in crystalline dibromomethane and diiodomethane, and the stabilities of their high-pressure and low-temperature phases","Acta Crystallographica Section B","2006","62","6","1090","1098","10.1107/S0108768106034963","","","0.71073","MoKα","","0.0279","0.0264","","","0.0759","0.0764","","","","","","1.334","","","","has coordinates,has Fobs","201972","2020-10-21","18:00:00",""
"2100678","7.411","0.003","13.137","0.004","4.7942","0.0015","90","","90","","90","","466.8","0.3","2702","","293","2","","","","","","","","3","F m m 2","F 2 -2","42","methylene iodide","Diiodomethane","","- C H2 I2 -","- C H2 I2 -","- C4 H8 I8 -","4","0.25","BK5037","Marcin Podsiad{λ}o; Kamil F. Dziubek; Marek Szafranski; Andrzej Katrusiak","Molecular interactions in crystalline dibromomethane and diiodomethane, and the stabilities of their high-pressure and low-temperature phases","Acta Crystallographica Section B","2006","62","6","1090","1098","10.1107/S0108768106034963","","","0.71073","MoKα","","0.0653","0.063","","","0.1738","0.1769","","","","","","1.138","","","","has coordinates,has Fobs","201972","2020-10-21","18:00:00",""
"2100679","8.9727","0.0002","9.7552","0.0002","10.0208","0.0002","89.081","0.001","71.002","0.001","85.786","0.001","827.08","0.03","150","","150","","","","","","","","","4","P -1","-P 1","2","","","","- C22 H19 N O -","- C22 H19 N O -","- C44 H38 N2 O2 -","2","1","BK5040","V. Bertolasi; L. Pretto; V. Ferretti; P. Gilli; G. Gilli","Interplay between steric and electronic factors in determining the strength of intramolecular N—H···O resonance-assisted hydrogen bonds in β-enaminones","Acta Crystallographica Section B","2006","62","6","1112","1120","10.1107/S0108768106036421","","","0.7107","MoKα","","0.0638","0.0487","","","0.1099","0.1204","","","","","","1.065","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2100680","14.238","0.0003","14.3109","0.0003","16.8047","0.0003","90","","90","","90","","3424.1","0.12","150","","150","","","","","","","","","4","P b c a","-P 2ac 2ab","61","","","","- C22 H19 N O2 -","- C22 H19 N O2 -","- C176 H152 N8 O16 -","8","1","BK5040","V. Bertolasi; L. Pretto; V. Ferretti; P. Gilli; G. Gilli","Interplay between steric and electronic factors in determining the strength of intramolecular N—H···O resonance-assisted hydrogen bonds in β-enaminones","Acta Crystallographica Section B","2006","62","6","1112","1120","10.1107/S0108768106036421","","","0.7107","MoKα","","0.0721","0.0562","","","0.1123","0.1318","","","","","","1.351","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2100681","6.9599","0.0002","8.4786","0.0003","17.1616","0.0006","82.282","0.002","78.773","0.002","75.599","0.002","958.18","0.06","150","","150","","","","","","","","","4","P -1","-P 1","2","","","","- C23 H20 N2 O4 -","- C23 H20 N2 O4 -","- C46 H40 N4 O8 -","2","1","BK5040","V. Bertolasi; L. Pretto; V. Ferretti; P. Gilli; G. Gilli","Interplay between steric and electronic factors in determining the strength of intramolecular N—H···O resonance-assisted hydrogen bonds in β-enaminones","Acta Crystallographica Section B","2006","62","6","1112","1120","10.1107/S0108768106036421","","","0.7107","MoKα","","0.0751","0.0555","","","0.1091","0.1234","","","","","","1.188","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2100682","7.72","0.0002","8.9566","0.0003","9.5777","0.0003","93.83","0.002","92.083","0.002","105.755","0.002","634.92","0.03","150","","150","","","","","","","","","4","P -1","-P 1","2","","","","- C15 H17 N O3 -","- C15 H17 N O3 -","- C30 H34 N2 O6 -","2","1","BK5040","V. Bertolasi; L. Pretto; V. Ferretti; P. Gilli; G. Gilli","Interplay between steric and electronic factors in determining the strength of intramolecular N—H···O resonance-assisted hydrogen bonds in β-enaminones","Acta Crystallographica Section B","2006","62","6","1112","1120","10.1107/S0108768106036421","","","0.7107","MoKα","","0.0581","0.0515","","","0.138","0.1451","","","","","","1.078","","","","has coordinates,has disorder","176768","2020-10-21","18:00:00",""
"2100683","14.0608","0.0003","6.6407","0.0001","14.4581","0.0003","90","","107.312","0.001","90","","1288.85","0.04","150","","150","","","","","","","","","4","P 1 21/n 1","-P 2yn","14","","","","- C15 H17 N O3 -","- C15 H17 N O3 -","- C60 H68 N4 O12 -","4","1","BK5040","V. Bertolasi; L. Pretto; V. Ferretti; P. Gilli; G. Gilli","Interplay between steric and electronic factors in determining the strength of intramolecular N—H···O resonance-assisted hydrogen bonds in β-enaminones","Acta Crystallographica Section B","2006","62","6","1112","1120","10.1107/S0108768106036421","","","0.7107","MoKα","","0.0652","0.0526","","","0.1122","0.1229","","","","","","1.146","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2100684","7.478","0.002","18.007","0.002","11.416","0.002","90","","98.58","0.03","90","","1520","0.5","100","2","100","2","","","","","","","","4","P 1 21 1","P 2yb","4","","strychninium N-4-nitrobenzoyl-L-alaninate dimethanol solvate","","- C33 H40 N4 O9 -","- C33 H40 N4 O9 -","- C66 H80 N8 O18 -","2","1","BS5030","A. Bialonska; Z. Ciunik","Hydrophobic `lock and key' recognition of <i>N</i>-4-nitrobenzoylamino acid by strychnine","Acta Crystallographica Section B","2006","62","6","1061","1070","10.1107/S0108768106025249","","","0.71073","MoKα","","0.0364","0.0335","","","0.0815","0.0833","","","","","","1.044","","","","has coordinates","211413","2020-10-21","18:00:00",""
"2100685","7.868","0.002","10.757","0.002","34.038","0.003","90","","90","","90","","2880.8","0.9","100","2","100","2","","","","","","","","4","P 21 21 21","P 2ac 2ab","19","","strychninium N-4-nitrobenzoyl-D-alaninate dihydrate","","- C31 H36 N4 O9 -","- C31 H36 N4 O9 -","- C124 H144 N16 O36 -","4","1","BS5030","A. Bialonska; Z. Ciunik","Hydrophobic `lock and key' recognition of <i>N</i>-4-nitrobenzoylamino acid by strychnine","Acta Crystallographica Section B","2006","62","6","1061","1070","10.1107/S0108768106025249","","","0.71073","MoKα","","0.1004","0.0639","","","0.1013","0.1164","","","","","","1.037","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2100686","8.131","0.002","10.648","0.002","33.057","0.003","90","","90","","90","","2862","0.9","100","2","100","2","","","","","","","","4","P 21 21 21","P 2ac 2ab","19","","strychninium N-4-nitrobenzoyl-D-serinate dihydrate","","- C31 H36 N4 O10 -","- C31 H36 N4 O10 -","- C124 H144 N16 O40 -","4","1","BS5030","A. Bialonska; Z. Ciunik","Hydrophobic `lock and key' recognition of <i>N</i>-4-nitrobenzoylamino acid by strychnine","Acta Crystallographica Section B","2006","62","6","1061","1070","10.1107/S0108768106025249","","","0.71073","MoKα","","0.1309","0.0942","","","0.2479","0.2808","","","","","","1.06","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2100687","7.483","0.002","11.5","0.002","34.436","0.003","90","","90","","90","","2963.4","1","100","2","100","2","","","","","","","","4","P 21 21 21","P 2ac 2ab","19","","strychninium N-4-nitrobenzoyl-L-serinate methanol solvate hydrate","","- C32 H38 N4 O10 -","- C32 H38 N4 O10 -","- C128 H152 N16 O40 -","4","1","BS5030","A. Bialonska; Z. Ciunik","Hydrophobic `lock and key' recognition of <i>N</i>-4-nitrobenzoylamino acid by strychnine","Acta Crystallographica Section B","2006","62","6","1061","1070","10.1107/S0108768106025249","","","0.71073","MoKα","","0.1033","0.0554","","","0.0733","0.0817","","","","","","0.989","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2100688","7.536","0.002","11.092","0.002","19.54","0.002","90","","98.55","0.03","90","","1615.2","0.6","100","2","100","2","","","","","","","","4","P 1 21 1","P 2yb","4","","strychninium hydrogen N-4-nitrobenzoyl-L-aspartate 3.75-hydrate","","- C32 H39.5 N4 O12.75 -","- C32 H38.5 N4 O12.75 -","- C64 H77 N8 O25.5 -","2","1","BS5030","A. Bialonska; Z. Ciunik","Hydrophobic `lock and key' recognition of <i>N</i>-4-nitrobenzoylamino acid by strychnine","Acta Crystallographica Section B","2006","62","6","1061","1070","10.1107/S0108768106025249","","","0.71073","MoKα","","0.0602","0.049","","","0.1186","0.1258","","","","","","1.058","","","","has coordinates,has disorder","176435","2020-10-21","18:00:00",""
"2100689","8.197","0.002","9.967","0.002","36.351","0.004","90","","90","","90","","2969.9","1","100","2","100","2","","","","","","","","4","P 21 21 21","P 2ac 2ab","19","","strychninium hydrogen N-4-nitrobenzoyl-D-aspartate 2.25-hydrate","","- C32 H36.5 N4 O11.25 -","- C32 H32 N4 O11.25 -","- C128 H128 N16 O45 -","4","1","BS5030","A. Bialonska; Z. Ciunik","Hydrophobic `lock and key' recognition of <i>N</i>-4-nitrobenzoylamino acid by strychnine","Acta Crystallographica Section B","2006","62","6","1061","1070","10.1107/S0108768106025249","","","0.71073","MoKα","","0.1631","0.1145","","","0.2827","0.3269","","","","","","1.085","","","","has coordinates,has disorder","176435","2020-10-21","18:00:00",""
"2100690","8.5353","","8.5353","","10.4128","","90","","90","","90","","758.586","","110","","110","","","","","","","","","4","X4bm","","","","","","- Ba2 O8 Si2 Ti -","","","4","","CK5019","L. Bindi; M. Dusek; V. Petricek; P. Bonazzi","Superspace-symmetry determination and multidimensional refinement of the incommensurately modulated structure of natural fresnoite","Acta Crystallographica Section B","2006","62","6","1031","1037","10.1107/S0108768106030059","","","0.71069","MoKα","","0.0173","0.0123","","","0.0173","0.0179","","","","","","0.94","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2100691","5.4534","0.00005","112.747","0.002","8.19543","0.00011","90","","88.838","0.001","90","","5037.96","0.12","295","","295","","","","","","","","","3","P 1 21/n 1","-P 2yn","14","MOM beta1","1,3-dimyristoyl-2-oleoylglycerol","","- C49 H92 O6 -","- C49 H92 O6 -","- C196 H368 O24 -","4","1","DR5011","van Mechelen, Jan B.; Peschar, Rene.; Schenk, Henk.","Structures of mono-unsaturated triacylglycerols. I. The β~1~ polymorph","Acta Crystallographica Section B","2006","62","6","1121","1130","10.1107/S0108768106037074","","","0.79936","","","","","","","","","","","7.82","","","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2100692","5.45004","0.00015","121.319","0.009","8.209","0.0003","90","","88.851","0.002","90","","5426.6","0.5","295","","295","","","","","","","","","3","P 1 21/n 1","-P 2yn","14","POP beta1","1,3-dipalmitoyl-2-oleoylglycerol","","- C53 H100 O6 -","- C53 H100 O6 -","- C212 H400 O24 -","4","1","DR5011","van Mechelen, Jan B.; Peschar, Rene.; Schenk, Henk.","Structures of mono-unsaturated triacylglycerols. I. The β~1~ polymorph","Acta Crystallographica Section B","2006","62","6","1121","1130","10.1107/S0108768106037074","","","0.79889","","","","","","","","","","","6.02","","","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2100693","5.44713","0.00008","125.97","0.006","8.212","0.00018","90","","88.8457","0.0012","90","","5633.7","0.3","295","","275","","","","","","","","","3","P 1 21/n 1","-P 2yn","14","SOS-POP beta1","(1,3-distearoyl-2-oleoylglycerol) (1,3-dipalmitoyl-2-oleoylglycerol)","","- C55 H108 O6 -","- C55 H108 O6 -","- C220 H432 O24 -","4","1","DR5011","van Mechelen, Jan B.; Peschar, Rene.; Schenk, Henk.","Structures of mono-unsaturated triacylglycerols. I. The β~1~ polymorph","Acta Crystallographica Section B","2006","62","6","1121","1130","10.1107/S0108768106037074","","","0.79889","","","","","","","","","","","2.91","","","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2100694","5.44231","0.00012","129.903","0.01","8.1837","0.0003","90","","88.7141","0.0019","90","","5784.2","0.5","295","","295","","","","","","","","","3","P 1 21/n 1","-P 2yn","14","SOS-beta-1","1,3-distearoyl-2-oleoylglycerol","","- C57 H108 O6 -","- C57 H108 O6 -","- C228 H432 O24 -","4","1","DR5011","van Mechelen, Jan B.; Peschar, Rene.; Schenk, Henk.","Structures of mono-unsaturated triacylglycerols. I. The β~1~ polymorph","Acta Crystallographica Section B","2006","62","6","1121","1130","10.1107/S0108768106037074","","","0.75003","","","","","","","","","","","3.66","","","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2100695","5.44501","0.00006","125.976","0.006","8.19539","0.00015","90","","88.7912","0.001","90","","5620.3","0.3","","","294","","","","","","","","","3","P 1 21/n 1","-P 2yn","14","POS beta1","1-palmitoyl-2-oleoyl-3-stearoylglycerol","","- C55 H104 O6 -","- C55 H104 O6 -","- C220 H416 O24 -","4","1","DR5011","van Mechelen, Jan B.; Peschar, Rene.; Schenk, Henk.","Structures of mono-unsaturated triacylglycerols. I. The β~1~ polymorph","Acta Crystallographica Section B","2006","62","6","1121","1130","10.1107/S0108768106037074","","","0.75003","","","","","","","","","","","2.64","","","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2100696","5.4393","0.00009","134.645","0.009","8.1996","0.0002","90","","88.7349","0.0015","90","","6003.7","0.4","294","","294","","","","","","","","","3","P 1 21/n 1","-P 2yn","14","SOA beta1","1-stearoyl-2-oleoyl-3-arachidoylglycerol","","- C59 H112 O6 -","- C59 H112 O6 -","- C236 H448 O24 -","4","1","DR5011","van Mechelen, Jan B.; Peschar, Rene.; Schenk, Henk.","Structures of mono-unsaturated triacylglycerols. I. The β~1~ polymorph","Acta Crystallographica Section B","2006","62","6","1121","1130","10.1107/S0108768106037074","","","0.85019","","","","","","","","","","","3.45","","","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2100697","5.44442","0.00007","127.399","0.009","8.1951","0.0002","90","","88.7123","0.0012","90","","5682.8","0.4","295","","295","","","","","","","","","3","P 1 21/n 1","-P 2yn","14","Bahia beta6 cocoa butter","","","- C54.96 H108 O6 -","- C54.96 H108 O6 -","- C219.84 H432 O24 -","4","1","DR5011","van Mechelen, Jan B.; Peschar, Rene.; Schenk, Henk.","Structures of mono-unsaturated triacylglycerols. I. The β~1~ polymorph","Acta Crystallographica Section B","2006","62","6","1121","1130","10.1107/S0108768106037074","","","0.79936","","","","","","","","","","","4.22","","","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2100698","5.44779","0.00018","128.71","0.02","8.20093","0.00018","90","","88.614","0.003","90","","5748.7","0.9","295","","295","","","","","","","","","3","P 1 21/n 1","-P 2yn","14","beta(VI)Ivory Coast cocoa butter","","","- C55 H108 O6 -","- C55 H108 O6 -","- C220 H432 O24 -","4","1","DR5011","van Mechelen, Jan B.; Peschar, Rene.; Schenk, Henk.","Structures of mono-unsaturated triacylglycerols. I. The β~1~ polymorph","Acta Crystallographica Section B","2006","62","6","1121","1130","10.1107/S0108768106037074","","","1.54059","CuKα~1~","","","","","","","","","","5.09","","","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2100699","5.44014","0.0001","130.295","0.007","8.2209","0.0003","90","","88.7547","0.0016","90","","5825.8","0.4","298","","298","","","","","","","","","3","C 1 c 1","C -2yc","9","SOS-beta2","1,3-distearoyl-2-oleoylglycerol","","- C57 H108 O6 -","- C56.9996 H108 O6 -","- C227.998 H432 O24 -","4","1","DR5012","van Mechelen, Jan B.; Peschar, Rene.; Schenk, Henk.","Structures of mono-unsaturated triacylglycerols. II. The β~2~ polymorph","Acta Crystallographica Section B","2006","62","6","1131","1138","10.1107/S0108768106037086","","","1.54059","CuKα~1~","","","","","","","","","","3.86","","","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2100700","5.44219","0.00006","127.638","0.008","8.21365","0.00017","90","","88.6936","0.0009","90","","5704","0.4","280","","285","","","","","","","","","3","C 1 c 1","C -2yc","9","Ivory Coast cocoa butter","","","- C55 H108 O6 -","- C55 H108 O6 -","- C220 H432 O24 -","4","1","DR5012","van Mechelen, Jan B.; Peschar, Rene.; Schenk, Henk.","Structures of mono-unsaturated triacylglycerols. II. The β~2~ polymorph","Acta Crystallographica Section B","2006","62","6","1131","1138","10.1107/S0108768106037086","","","1.24993","synchrotron","","","","","","","","","","3.15","","","","","","","has coordinates,has Fobs","176435","2020-10-21","18:00:00",""
"2100701","5.44708","0.00008","121.622","0.004","8.2196","0.0002","90","","88.7785","0.0014","90","","5444.1","0.2","280","","295","","","","","","","","","3","C 1 c 1","C -2yc","9","POP beta2","1,3-dipalmitoyl-2-oleoylglycerol","","- C53 H100 O6 -","- C53 H100 O6 -","- C212 H400 O24 -","4","1","DR5012","van Mechelen, Jan B.; Peschar, Rene.; Schenk, Henk.","Structures of mono-unsaturated triacylglycerols. II. The β~2~ polymorph","Acta Crystallographica Section B","2006","62","6","1131","1138","10.1107/S0108768106037086","","","1.24993","","","","","","","","","","","4.37","","","","","","","has coordinates,has Fobs","201972","2020-10-21","18:00:00",""
"2100702","5.4243","0.0002","126.529","0.012","8.1206","0.0005","90","","88.51","0.003","90","","5571.5","0.7","250","","295","","","","","","","","","3","C 1 c 1","C -2yc","9","POS beta2","1-palmitoyl-2-oleoyl-3-stearoylglycerol","","- C55 H104 O6 -","- C55 H104 O6 -","- C220 H416 O24 -","4","1","DR5012","van Mechelen, Jan B.; Peschar, Rene.; Schenk, Henk.","Structures of mono-unsaturated triacylglycerols. II. The β~2~ polymorph","Acta Crystallographica Section B","2006","62","6","1131","1138","10.1107/S0108768106037086","","","0.79948","","","","","","","","","","","5.07","","","","","","","has coordinates,has Fobs","201972","2020-10-21","18:00:00",""
"2100703","5.4375","0.0003","135.29","0.03","8.213","0.0007","90","","88.644","0.005","90","","6040.1","1.5","298","","295","","","","","","","","","3","C 1 c 1","C -2yc","9","SOA beta2","1-stearoyl-2-oleoyl-3-arachidoylglycerol","","- C59 H112 O6 -","- C58.9996 H112 O6 -","- C235.998 H448 O24 -","4","1","DR5012","van Mechelen, Jan B.; Peschar, Rene.; Schenk, Henk.","Structures of mono-unsaturated triacylglycerols. II. The β~2~ polymorph","Acta Crystallographica Section B","2006","62","6","1131","1138","10.1107/S0108768106037086","","","1.54059","CuKα~1~","","","","","","","","","","2.7","","","","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2100704","6.6695","","6.6695","","6.6695","","113.838","","113.838","","113.838","","182.39","","","","293","","","","","","","","","2","R -3 :R","-P 3*","148","Ni4Ti3","Ni4Ti3","","- Ni4 Ti3 -","- Ni8 Ti6 -","- Ni8 Ti6 -","","","LC5049","Tirry, Wim; Schryvers, Dominique; Jorissen, Kevin; Lamoen, Dirk","Electron-diffraction structure refinement of Ni~4~Ti~3~ precipitates in Ni~52~Ti~48~","Acta Crystallographica Section B","2006","62","6","966","971","10.1107/S0108768106036457","","","0.0196875","monochromatic","","","","","","","","","","","","","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2100705","6.8156","0.00007","8.85137","0.00009","8.88007","0.0001","79.8337","0.0008","90.0987","0.0009","90.3634","0.0009","527.29","0.01","298","","","","","","","","","","","3","P -1","-P 1","2","","","","- D9 Ni2 Zr4 -","- D9 Ni2 Zr4 -","- D36 Ni8 Zr16 -","4","2","LM5003","Sørby, Magnus H.; Fjellvåg, Helmer; Hauback, Bjørn C.; Gunnaes, Anette E.; Løvvik, Ole Martin","The crystal structure of Zr~2~NiD~4.5~","Acta Crystallographica Section B","2006","62","6","972","978","10.1107/S010876810603028X","","","","","","","","","","","","","","","","","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2100706","10.3474","","7.0763","","16.8321","","90","","90","","90","","1232.47","","","","298","","","","","","","","","4","Xmcm(0\b0)s0s","","","hexamethylenetetramine resorcinol","","","- C12 H18 N4 O2 -","","","4","","SN5041","Rodriguez, Soraya MAria Belluga; Palatinus, Lukas; Chapuis, Gervais","Growth-induced incommensurability observed in the organic co-crystal hexamethylenetetramine resorcinol","Acta Crystallographica Section B","2006","62","6","1043","1050","10.1107/S0108768106030382","","","0.71069","MoKα","","0.0932","0.0435","","","0.0605","0.0716","","","","","","1.66","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2100707","10.346","0.004","5.0294","0.0017","13.478","0.005","90","","112.21","0.02","90","","649.3","0.4","273","","273","","","","5930000","","","","","4","P 1 21/n 1","-P 2yn","14","salicylaldoxime","2-hydroxybenzaldehyde oxime","","- C7 H7 N O2 -","- C7 H7 N O2 -","- C28 H28 N4 O8 -","4","1","SO5004","P. A. Wood; R. S. Forgan; D. Henderson; S. Parsons; E. Pidcock; P. A. Tasker; J. E. Warren","Effect of pressure on the crystal structure of salicylaldoxime-I, and the structure of salicylaldoxime-II at 5.93GPa","Acta Crystallographica Section B","2006","62","6","1099","1111","10.1107/S0108768106031752","","","0.71073","MoKα","","0.1042","0.0564","","0.1745","0.1419","0.1745","","","","","","0.9148","","","","has coordinates,has Fobs","201972","2020-10-21","18:00:00",""
"2100708","10.1833","0.0016","4.9766","0.0003","13.0109","0.0015","90","","111.938","0.01","90","","611.62","0.13","293","","293","","","","","","","","","4","P 1 21/n 1","-P 2yn","14","salicylaldoxime","2-hydroxybenzaldehyde oxime","","- C7 H7 N O2 -","- C7 H7 N O2 -","- C28 H28 N4 O8 -","4","1","SO5004","P. A. Wood; R. S. Forgan; D. Henderson; S. Parsons; E. Pidcock; P. A. Tasker; J. E. Warren","Effect of pressure on the crystal structure of salicylaldoxime-I, and the structure of salicylaldoxime-II at 5.93GPa","Acta Crystallographica Section B","2006","62","6","1099","1111","10.1107/S0108768106031752","","","0.6889","synchrotron","","0.0705","0.0485","","0.1359","0.1095","0.1359","","","","","","0.7929","","","","has coordinates,has Fobs","201972","2020-10-21","18:00:00",""
"2100709","9.851","0.003","4.9325","0.0007","12.286","0.003","90","","111.09","0.02","90","","557","0.2","293","","293","","","","","","","","","4","P 1 21/n 1","-P 2yn","14","salicylaldoxime","2-hydroxybenzaldehyde oxime","","- C7 H7 N O2 -","- C7 H7 N O2 -","- C28 H28 N4 O8 -","4","1","SO5004","P. A. Wood; R. S. Forgan; D. Henderson; S. Parsons; E. Pidcock; P. A. Tasker; J. E. Warren","Effect of pressure on the crystal structure of salicylaldoxime-I, and the structure of salicylaldoxime-II at 5.93GPa","Acta Crystallographica Section B","2006","62","6","1099","1111","10.1107/S0108768106031752","","","0.6889","synchrotron","","0.0597","0.0399","","0.1009","0.0823","0.1009","","","","","","0.8872","","","","has coordinates,has Fobs","201972","2020-10-21","18:00:00",""
"2100710","9.7148","0.0016","4.9322","0.0003","12.0145","0.0016","90","","110.607","0.011","90","","538.84","0.12","293","","293","","","","","","","","","4","P 1 21/n 1","-P 2yn","14","salicylaldoxime","2-hydroxybenzaldehyde oxime","","- C7 H7 N O2 -","- C7 H7 N O2 -","- C28 H28 N4 O8 -","4","1","SO5004","P. A. Wood; R. S. Forgan; D. Henderson; S. Parsons; E. Pidcock; P. A. Tasker; J. E. Warren","Effect of pressure on the crystal structure of salicylaldoxime-I, and the structure of salicylaldoxime-II at 5.93GPa","Acta Crystallographica Section B","2006","62","6","1099","1111","10.1107/S0108768106031752","","","0.6889","synchrotron","","0.0524","0.042","","0.107","0.0932","0.107","","","","","","0.8746","","","","has coordinates,has Fobs","201972","2020-10-21","18:00:00",""
"2100711","9.5728","0.0015","4.9342","0.0003","11.7537","0.0015","90","","110.064","0.01","90","","521.48","0.11","293","","293","","","","","","","","","4","P 1 21/n 1","-P 2yn","14","salicylaldoxime","2-hydroxybenzaldehyde oxime","","- C7 H7 N O2 -","- C7 H7 N O2 -","- C28 H28 N4 O8 -","4","1","SO5004","P. A. Wood; R. S. Forgan; D. Henderson; S. Parsons; E. Pidcock; P. A. Tasker; J. E. Warren","Effect of pressure on the crystal structure of salicylaldoxime-I, and the structure of salicylaldoxime-II at 5.93GPa","Acta Crystallographica Section B","2006","62","6","1099","1111","10.1107/S0108768106031752","","","0.6889","synchrotron","","0.0634","0.0442","","0.1117","0.091","0.1117","","","","","","0.9074","","","","has coordinates,has Fobs","201972","2020-10-21","18:00:00",""
"2100712","9.513","0.002","4.9319","0.0004","11.63","0.002","90","","109.859","0.014","90","","513.2","0.15","293","","293","","","","","","","","","4","P 1 21/n 1","-P 2yn","14","salicylaldoxime","2-hydroxybenzaldehyde oxime","","- C7 H7 N O2 -","- C7 H7 N O2 -","- C28 H28 N4 O8 -","4","1","SO5004","P. A. Wood; R. S. Forgan; D. Henderson; S. Parsons; E. Pidcock; P. A. Tasker; J. E. Warren","Effect of pressure on the crystal structure of salicylaldoxime-I, and the structure of salicylaldoxime-II at 5.93GPa","Acta Crystallographica Section B","2006","62","6","1099","1111","10.1107/S0108768106031752","","","0.6889","synchrotron","","0.0529","0.0406","","0.0937","0.0816","0.0937","","","","","","0.9435","","","","has coordinates,has Fobs","201972","2020-10-21","18:00:00",""
"2100713","7.677","0.003","5.7731","0.0008","12.159","0.003","90","","110.62","0.02","90","","504.4","0.3","293","","293","","","","","","","","","4","P 1 21/n 1","-P 2yn","14","salicylaldoxime","2-hydroxybenzaldehyde oxime","","- C7 H7 N O2 -","- C7 H7 N O2 -","- C28 H28 N4 O8 -","4","1","SO5004","P. A. Wood; R. S. Forgan; D. Henderson; S. Parsons; E. Pidcock; P. A. Tasker; J. E. Warren","Effect of pressure on the crystal structure of salicylaldoxime-I, and the structure of salicylaldoxime-II at 5.93GPa","Acta Crystallographica Section B","2006","62","6","1099","1111","10.1107/S0108768106031752","","","0.6889","synchrotron","","0.1534","0.1253","","0.2752","0.2513","0.2752","","","","","","0.8169","","","","has coordinates,has Fobs","201972","2020-10-21","18:00:00",""
"2100714","3.7615","0.0006","5.6996","0.0012","5.9065","0.0008","110.8","0.015","91.164","0.012","91.443","0.015","118.28","0.04","90","2","","","","","","","","","","3","P -1","-P 1","2","","","","- C6 H5 O2 -","- C6 H5 O2 -","- C6 H5 O2 -","1","0.5","WS5041","Krešimir Molčanov; Mario Roboz; Biserka Kojić-Prodić","Structural characterization of <i>p</i>-benzosemiquinone radical in a solid state: the radical stabilization by a low-barrier hydrogen bond","Acta Crystallographica Section B","2006","62","6","1051","1060","10.1107/S0108768106038870","","","1.54179","CuKα","","","0.0361","","","","0.1055","","","","","","1.091","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2100715","3.8362","0.0002","5.998","0.0003","11.5007","0.0006","90","","108.79","0.001","90","","250.52","0.02","293","2","","","","","","","","","","3","P 1 21/c 1","-P 2ybc","14","","","","- C6 H5 O2 -","- C6 H5 O2 -","- C12 H10 O4 -","2","0.5","WS5041","Krešimir Molčanov; Mario Roboz; Biserka Kojić-Prodić","Structural characterization of <i>p</i>-benzosemiquinone radical in a solid state: the radical stabilization by a low-barrier hydrogen bond","Acta Crystallographica Section B","2006","62","6","1051","1060","10.1107/S0108768106038870","","","1.54179","CuKα","","","0.0387","","","","0.106","","","","","","1.039","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2100716","3.77","0.003","5.98","0.003","11.458","0.014","90","","109.99","0.08","90","","242.8","0.4","90","2","","","","","","","","","","3","P 1 21/c 1","-P 2ybc","14","","","","- C6 H5 O2 -","- C6 H5 O2 -","- C12 H10 O4 -","2","0.5","WS5041","Krešimir Molčanov; Mario Roboz; Biserka Kojić-Prodić","Structural characterization of <i>p</i>-benzosemiquinone radical in a solid state: the radical stabilization by a low-barrier hydrogen bond","Acta Crystallographica Section B","2006","62","6","1051","1060","10.1107/S0108768106038870","","","1.54184","CuKα","","","0.0466","","","","0.131","","","","","","1.087","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2100717","3.8291","0.0002","5.7546","0.0003","5.9771","0.0002","111.121","0.003","89.936","0.004","92.453","0.004","122.73","0.01","293","2","","","","","","","","","","3","P -1","-P 1","2","","","","- C6 H5 O2 -","- C6 H5 O2 -","- C6 H5 O2 -","1","0.5","WS5041","Krešimir Molčanov; Mario Roboz; Biserka Kojić-Prodić","Structural characterization of <i>p</i>-benzosemiquinone radical in a solid state: the radical stabilization by a low-barrier hydrogen bond","Acta Crystallographica Section B","2006","62","6","1051","1060","10.1107/S0108768106038870","","","1.54179","CuKα","","","0.0431","","","","0.1239","","","","","","1.036","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2100718","10.8125","0.0001","10.7232","0.0001","10.6883","0.0001","90","","95.746","0.001","90","","1233.02","0.02","100","","5","","","","","","","","","1","P 1 21 1","P 2yb","4","cyclo-octasulfur","sulfur","","- S8 -","- S8 -","- S48 -","6","3","WS5045","W. I. F. David; R. M. Ibberson; S. F. J. Cox; P. T. Wood","Order-disorder transition in monoclinic sulfur: a precise structural study by high-resolution neutron powder diffraction","Acta Crystallographica, Section B","2006","62","6","953","959","10.1107/S0108768106039309","","neutron","","time-of-flightneutron","","","","","","","","","","3.19","","","","","","","has coordinates,has disorder","293657","2024-08-03","08:33:58",""
"2100719","12.484","0.0004","12.484","0.0004","3.9742","0.0003","90","","90","","90","","619.38","0.05","298","2","298","2","","","","","","","","4","P 4 b m","P 4 -2ab","100","","","","- Ba0.67 Nb2 O6 Sr0.33 -","- Ba0.66832 Nb2 O6 Sr0.33192 -","- Ba3.3416 Nb10 O30 Sr1.6596 -","5","0.625","WS5047","Podlozhenov, Sergey; Graetsch, Heribert A.; Schneider, Julius; Ulex, Michael; Woehlecke, Manfred; Betzler, Klaus","Structure of strontium barium niobate Sr~<i>x~</i>Ba~1{-~<i>x</i>}Nb~2~O~6~ (SBN) in the composition range 0.32 {łeq} <i>x</i> {łeq} 0.82","Acta Crystallographica Section B","2006","62","6","960","965","10.1107/S0108768106038869","","","0.71073","MoKα","","0.033","0.027","","","0.0629","0.0646","","","","","","1.122","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2100720","12.4844","0.0005","12.4844","0.0005","3.9572","0.0003","90","","90","","90","","616.77","0.06","298","2","298","2","","","","","","","","4","P 4 b m","P 4 -2ab","100","","","","- Ba0.52 Nb2 O6 Sr0.48 -","- Ba0.52 Nb2 O6 Sr0.48016 -","- Ba2.6 Nb10 O30 Sr2.4008 -","5","0.625","WS5047","Podlozhenov, Sergey; Graetsch, Heribert A.; Schneider, Julius; Ulex, Michael; Woehlecke, Manfred; Betzler, Klaus","Structure of strontium barium niobate Sr~<i>x~</i>Ba~1{-~<i>x</i>}Nb~2~O~6~ (SBN) in the composition range 0.32 {łeq} <i>x</i> {łeq} 0.82","Acta Crystallographica Section B","2006","62","6","960","965","10.1107/S0108768106038869","","","0.71073","MoKα","","0.0541","0.0299","","","0.0506","0.0545","","","","","","1.004","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2100721","12.4575","0.0007","12.4575","0.0007","3.9382","0.0003","90","","90","","90","","611.17","0.07","298","2","298","2","","","","","","","","4","P 4 b m","P 4 -2ab","100","","","","- Ba0.39 Nb2 O6 Sr0.61 -","- Ba0.39016 Nb2 O6 Sr0.61016 -","- Ba1.9508 Nb10 O30 Sr3.0508 -","5","0.625","WS5047","Podlozhenov, Sergey; Graetsch, Heribert A.; Schneider, Julius; Ulex, Michael; Woehlecke, Manfred; Betzler, Klaus","Structure of strontium barium niobate Sr~<i>x~</i>Ba~1{-~<i>x</i>}Nb~2~O~6~ (SBN) in the composition range 0.32 {łeq} <i>x</i> {łeq} 0.82","Acta Crystallographica Section B","2006","62","6","960","965","10.1107/S0108768106038869","","","0.71073","MoKα","","0.0492","0.033","","","0.072","0.0758","","","","","","1.14","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2100722","12.4179","0.0009","12.4179","0.0009","3.9074","0.0005","90","","90","","90","","602.54","0.1","298","2","298","2","","","","","","","","4","P 4 b m","P 4 -2ab","100","","","","- Ba0.14 Nb2 O6 Sr0.86 -","- Ba0.14256 Nb2 O6 Sr0.85748 -","- Ba0.7128 Nb10 O30 Sr4.2874 -","5","0.625","WS5047","Podlozhenov, Sergey; Graetsch, Heribert A.; Schneider, Julius; Ulex, Michael; Woehlecke, Manfred; Betzler, Klaus","Structure of strontium barium niobate Sr~<i>x~</i>Ba~1{-~<i>x</i>}Nb~2~O~6~ (SBN) in the composition range 0.32 {łeq} <i>x</i> {łeq} 0.82","Acta Crystallographica Section B","2006","62","6","960","965","10.1107/S0108768106038869","","","0.71073","MoKα","","0.0848","0.0451","","","0.0834","0.0913","","","","","","0.957","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2100723","13.18949","0.00015","7.62045","0.00005","11.71698","0.00009","90","","112.278","0.0007","90","","1089.76","0.017","299","","299","","","","","","","","","3","C 1 2/c 1","-C 2yc","15","bariummetagermanate","","","- Ba Ge O3 -","- Ba Ge O3 -","- Ba12 Ge12 O36 -","12","1.5","WS5051","Toebbens, Daniel M.; Kahlenberg, Volker; Gspan, Christian; Kothleitner, Gerhard","Atomic and domain structure of the low-temperature phase of barium metagermanate (BaGeO~3~)","Acta Crystallographica Section B","2006","62","6","1002","1009","10.1107/S0108768106039140","","","1.54056","","","","","","","","","","","1.83","","","","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2100724","10.1564","0.0015","11.0323","0.0013","11.9157","0.0012","77.841","0.01","65.935","0.009","76.633","0.011","1175.8","0.3","","","","","","","","","","","","5","P -1","-P 1","2","","","","- C42 H48 As2 F12 O12 -","- C42 H48 As2 F12 O12 -","- C42 H48 As2 F12 O12 -","1","0.5","AB0185","Olovsson, G.; Olovsson, I.","Structure of the organic semiconducting radical cation salt tris(2,3,6,7-tetramethoxynaphthalene) bis(hexafluoroarsenate)","Acta Crystallographica Section B","1991","47","3","355","362","10.1107/S010876819100040X","","","0.71073","Mo","","","","","","","","","","","","","","","","","has coordinates","208360","2020-10-21","18:00:00",""
"2100725","9.615","0.001","9.615","0.001","11.362","0.003","90","","90","","90","","1050.4","0.3","","","","","","","","","","","","3","P 4/m n c","","","","","","- Mo8 O24 Pb3 -","- Mo8 O8 Pb2 -","- Mo16 O16 Pb4 -","2","0.125","CR0294","Wang, S.-L.; Yeh, J.-Y.","Pb^2+^ cation ordering in Pb~3~(Mo~4~O~6~)~4~","Acta Crystallographica Section B","1991","47","4","446","451","10.1107/S0108768191001672","","","0.7107","Mo","","","","","","","","","","","","","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2100726","9.615","0.001","9.615","0.001","11.362","0.003","90","","90","","90","","1050.4","0.3","","","","","","","","","","","","3","P 4/m n c","","","","","","- Mo16 O24 Pb3 -","- Mo16 O24 Pb7 -","- Mo32 O48 Pb14 -","2","0.125","CR0294","Wang, S.-L.; Yeh, J.-Y.","Pb^2+^ cation ordering in Pb~3~(Mo~4~O~6~)~4~","Acta Crystallographica Section B","1991","47","4","446","451","10.1107/S0108768191001672","","","0.7107","Mo","","","","","","","","","","","","","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2100727","5.5929","0.0004","5.5929","0.0004","22.526","0.004","90","","90","","120","","704.63","0.14","","","","","","","","","","","","3","P 63/m m c","-P 6c 2c","","","","","- Al11 Na O17 -","- Al17 Na4 O20 -","- Al34 Na8 O40 -","2","0.0833333","AB0141","Edström, K.; Thomas, J. O.; Farrington, G. C.","Structural aspects of the Na^+^ →Cd^2+^ ion-exchange process in Na^+^ β-alumina","Acta Crystallographica Section B","1991","47","5","635","643","10.1107/S0108768191003075","","","0.71073","Mo","","","","","","","","","","","","","","","","","has coordinates","203311","2020-10-21","18:00:00",""
"2100728","5.5921","0.0009","5.5921","0.0009","22.526","0.007","90","","90","","120","","610.05","","","","","","","","","","","","","4","P63/mmc","","","","","","- Al11 Cd0.11 Na O17.11 -","- Al17 Cd3 Na4 O20 -","- Al34 Cd6 Na8 O40 -","2","","AB0141","Edström, K.; Thomas, J. O.; Farrington, G. C.","Structural aspects of the Na^+^ →Cd^2+^ ion-exchange process in Na^+^ β-alumina","Acta Crystallographica Section B","1991","47","5","635","643","10.1107/S0108768191003075","","","0.71073","Mo","","","","","","","","","","","","","","","","","has coordinates","203311","2020-10-21","18:00:00",""
"2100729","5.5906","0.0003","5.5906","0.0003","22.519","0.003","90","","90","","120","","609.53","","","","","","","","","","","","","4","P63/mmc","-P 6c 2c","","","","","- Al11 Cd0.225 Na0.77 O17.11 -","- Al17 Cd3 Na4 O20 -","- Al34 Cd6 Na8 O40 -","2","","AB0141","Edström, K.; Thomas, J. O.; Farrington, G. C.","Structural aspects of the Na^+^ →Cd^2+^ ion-exchange process in Na^+^ β-alumina","Acta Crystallographica Section B","1991","47","5","635","643","10.1107/S0108768191003075","","","0.71073","Mo","","","","","","","","","","","","","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2100730","5.5869","0.0004","5.5869","0.0004","22.37","0.004","90","","90","","120","","698.24","0.14","","","","","","","","","","","","3","P 63/m m c","-P 6C 2C","","","","","- Al11 Cd0.61 O17.11 -","- Al17 Cd18 O22 -","- Al34 Cd36 O44 -","2","0.0833333","AB0141","Edström, K.; Thomas, J. O.; Farrington, G. C.","Structural aspects of the Na^+^ →Cd^2+^ ion-exchange process in Na^+^ β-alumina","Acta Crystallographica Section B","1991","47","5","635","643","10.1107/S0108768191003075","","","0.71073","Mo","","","","","","","","","","","","","","","","","has coordinates","203311","2020-10-21","18:00:00",""
"2100731","5.5914","0.0003","5.5914","0.0003","22.43","0.004","90","","90","","120","","701.25","0.14","","","","","","","","","","","","3","P 63/m m c","-P 6c 2c","","","","","- Ag Al11 O17.11 -","- Ag9 Al17 O20 -","- Ag18 Al34 O40 -","2","0.0833333","AB0142","Edström, K.; Thomas, J. O.; Farrington, G. C.","A single-crystal X-ray diffraction study of the ion exchange of Cd^2+^ into Ag^+^ β-alumina","Acta Crystallographica Section B","1991","47","5","643","650","10.1107/S0108768191003130","","","0.71073","mo","","","","","","","","","","","","","","","","","has coordinates","203313","2020-10-21","18:00:00",""
"2100732","5.6032","0.0002","5.6032","0.0002","22.504","0.003","90","","90","","120","","706.53","0.1","","","","","","","","","","","","4","P 63/m m c","-P 6c 2c","","","","","- Ag Al11 Cd O17.11 -","- Ag9 Al17 Cd3 O22 -","- Ag18 Al34 Cd6 O44 -","2","0.0833333","AB0142","Edström, K.; Thomas, J. O.; Farrington, G. C.","A single-crystal X-ray diffraction study of the ion exchange of Cd^2+^ into Ag^+^ β-alumina","Acta Crystallographica Section B","1991","47","5","643","650","10.1107/S0108768191003130","","","0.71073","mo","","","","","","","","","","","","","","","","","has coordinates","203313","2020-10-21","18:00:00",""
"2100733","5.5959","0.0001","5.5959","0.0001","22.458","0.001","90","","90","","120","","703.25","0.04","","","","","","","","","","","","4","P 63/m m c","-P 6c 2c","","","","","- Ag Al11 Cd O17.11 -","- Ag9 Al17 Cd3 O22 -","- Ag18 Al34 Cd6 O44 -","2","0.0833333","AB0142","Edström, K.; Thomas, J. O.; Farrington, G. C.","A single-crystal X-ray diffraction study of the ion exchange of Cd^2+^ into Ag^+^ β-alumina","Acta Crystallographica Section B","1991","47","5","643","650","10.1107/S0108768191003130","","","0.71073","mo","","","","","","","","","","","","","","","","","has coordinates","203313","2020-10-21","18:00:00",""
"2100734","5.5896","0.0001","5.5896","0.0001","22.434","0.008","90","","90","","120","","700.9","0.3","","","","","","","","","","","","4","P 63/m m c","-P 6c 2c","","","","","- Ag Al11 Cd O17.11 -","- Ag3 Al17 Cd3 O22 -","- Ag6 Al34 Cd6 O44 -","2","0.0833333","AB0142","Edström, K.; Thomas, J. O.; Farrington, G. C.","A single-crystal X-ray diffraction study of the ion exchange of Cd^2+^ into Ag^+^ β-alumina","Acta Crystallographica Section B","1991","47","5","643","650","10.1107/S0108768191003130","","","0.71073","mo","","","","","","","","","","","","","","","","","has coordinates","203313","2020-10-21","18:00:00",""
"2100735","5.59","0.0007","5.59","0.0007","22.396","0.006","90","","90","","120","","699.8","0.2","","","","","","","","","","","","4","P 63/m m c","-P 6c 2c","","","","","- Ag Al11 Cd O17.11 -","- Ag3 Al17 Cd9 O22 -","- Ag6 Al34 Cd18 O44 -","2","0.0833333","AB0142","Edström, K.; Thomas, J. O.; Farrington, G. C.","A single-crystal X-ray diffraction study of the ion exchange of Cd^2+^ into Ag^+^ β-alumina","Acta Crystallographica Section B","1991","47","5","643","650","10.1107/S0108768191003130","","","0.71073","mo","","","","","","","","","","","","","","","","","has coordinates","203313","2020-10-21","18:00:00",""
"2100736","8.894","0.0009","5.4978","0.0006","4.8582","0.0006","90","","90","","90","","237.55","0.05","","","","","","","","","","","","4","C m c 21","C 2c -2","","","","","- Al0.1 N1.96 O1.1 Si1.9 -","- N2 O Si2 -","- N8 O4 Si8 -","4","0.5","AB0203","Lindqvist, O.; Sjöberg, J.; Hull, S.; Pompe, R.","Structural changes in O'-sialons, Si~2{-~<i>x</i>}Al~<i>x~</i>N~2{-~<i>x</i>}O~1+<i>x~</i>, 0.04 {łeq} <i>x</i> {łeq} 0.40","Acta Crystallographica Section B","1991","47","5","672","678","10.1107/S0108768191004883","","","1.5406","Cu","","","","","","","","","","","","","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2100737","8.8967","0.0008","5.4947","0.0004","4.8581","0.0004","90","","90","","90","","237.49","0.03","","","","","","","","","","","","4","C m c 21","C 2c -2","","","","","- Al0.16 N1.84 O1.16 Si1.84 -","- N2 O Si2 -","- N8 O4 Si8 -","4","0.5","AB0203","Lindqvist, O.; Sjöberg, J.; Hull, S.; Pompe, R.","Structural changes in O'-sialons, Si~2{-~<i>x</i>}Al~<i>x~</i>N~2{-~<i>x</i>}O~1+<i>x~</i>, 0.04 {łeq} <i>x</i> {łeq} 0.40","Acta Crystallographica Section B","1991","47","5","672","678","10.1107/S0108768191004883","","","1.5406","Cu","","","","","","","","","","","","","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2100738","8.9038","0.0008","5.4997","0.0004","4.8574","0.0004","90","","90","","90","","237.86","0.03","","","","","","","","","","","","4","C m c 21","C 2c -2","","","","","- Al0.24 N1.76 O1.24 Si1.76 -","- N2 O Si2 -","- N8 O4 Si8 -","4","0.5","AB0203","Lindqvist, O.; Sjöberg, J.; Hull, S.; Pompe, R.","Structural changes in O'-sialons, Si~2{-~<i>x</i>}Al~<i>x~</i>N~2{-~<i>x</i>}O~1+<i>x~</i>, 0.04 {łeq} <i>x</i> {łeq} 0.40","Acta Crystallographica Section B","1991","47","5","672","678","10.1107/S0108768191004883","","","1.5406","Cu","","","","","","","","","","","","","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2100739","8.9161","0.0013","5.4956","0.0007","4.8574","0.0005","90","","90","","90","","238.01","0.05","","","","","","","","","","","","4","C m c 21","C 2c -2","","","","","- Al0.3 N1.7 O1.3 Si1.7 -","- N2 O Si2 -","- N8 O4 Si8 -","4","0.5","AB0203","Lindqvist, O.; Sjöberg, J.; Hull, S.; Pompe, R.","Structural changes in O'-sialons, Si~2{-~<i>x</i>}Al~<i>x~</i>N~2{-~<i>x</i>}O~1+<i>x~</i>, 0.04 {łeq} <i>x</i> {łeq} 0.40","Acta Crystallographica Section B","1991","47","5","672","678","10.1107/S0108768191004883","","","1.5406","Cu","","","","","","","","","","","","","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2100740","8.9239","0.0008","5.4982","0.0005","4.8599","0.0003","90","","90","","90","","238.45","0.03","","","","","","","","","","","","4","C m c 21","C 2c -2","","","","","- Al0.4 N1.6 O1.4 Si1.6 -","- N2 O Si2 -","- N8 O4 Si8 -","4","0.5","AB0203","Lindqvist, O.; Sjöberg, J.; Hull, S.; Pompe, R.","Structural changes in O'-sialons, Si~2{-~<i>x</i>}Al~<i>x~</i>N~2{-~<i>x</i>}O~1+<i>x~</i>, 0.04 {łeq} <i>x</i> {łeq} 0.40","Acta Crystallographica Section B","1991","47","5","672","678","10.1107/S0108768191004883","","","1.5406","Cu","","","","","","","","","","","","","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2100741","23.84","0.005","23.84","0.005","23.227","0.006","90","","90","","90","","13201","5","","","","","","","","","","","","3","P 4 21 2","P 4ab 2ab","","","","","- C51 H122 O58 -","- C48 H38.6667 O72.6667 -","- C288 H232 O436 -","6","0.75","HA0027","Ding, J.; Steiner, T.; Saenger, W.","Structure of the γ-cyclodextrin‒1-propanol‒17H~2~O inclusion complex","Acta Crystallographica Section B","1991","47","5","731","738","10.1107/S0108768191003373","","","1.54182","Cu","","","","","","","","","","","","","","","","","has coordinates","191105","2020-10-21","18:00:00",""
"2100742","23.8093","0.0005","23.8093","0.0005","23.2069","0.0005","90","","90","","90","","13155.6","0.5","","","","","","","","","","","","3","P 4 21 2","P 4ab 2ab","","","","","- C51 H122 O58 -","- C48 H38.6667 O71.6667 -","- C288 H232 O430 -","6","0.75","HA0027","Ding, J.; Steiner, T.; Saenger, W.","Structure of the γ-cyclodextrin‒1-propanol‒17H~2~O inclusion complex","Acta Crystallographica Section B","1991","47","5","731","738","10.1107/S0108768191003373","","","1.54182","Cu","","","","","","","","","","","","","","","","","has coordinates","191105","2020-10-21","18:00:00",""
"2100743","6.63","0.01","21.39","0.02","6.06","0.01","90","","120","0.1","90","","744","2","","","","","","","","","","","","4","P 1 21/c 1","-P 2ybc","","","","","- C4 H8 N4 O4 -","- C4 H8 N4 O4 -","- C16 H32 N16 O16 -","4","1","LI0078","Pickering, M.; Rylance, J.; Small, R. W. H.; Stubley, D.","The ordered and disordered phases of three unsymmetrical cyclic nitramines: (I), 1,3-dinitro-1,3-diazacyclohexane; (II), 1,3-dinitro-1,3-diazacycloheptane; (III), 1,5-dinitro-3-nitroso-1,3,5-triazacycloheptane","Acta Crystallographica Section B","1991","47","5","782","789","10.1107/S0108768191006420","","","0.7107","Mo","","","","","","","","","","","","","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2100744","8.738","0.008","11.2","0.01","8.383","0.007","90","","90.1","0.1","90","","820.4","1.3","","","","","","","","","","","","4","P 1 21/n 1","-P 2yn","14","","","","- C5 H10 N4 O4 -","- C5 H10 N4 O4 -","- C20 H40 N16 O16 -","4","1","LI0078","Pickering, M.; Rylance, J.; Small, R. W. H.; Stubley, D.","The ordered and disordered phases of three unsymmetrical cyclic nitramines: (I), 1,3-dinitro-1,3-diazacyclohexane; (II), 1,3-dinitro-1,3-diazacycloheptane; (III), 1,5-dinitro-3-nitroso-1,3,5-triazacycloheptane","Acta Crystallographica Section B","1991","47","5","782","789","10.1107/S0108768191006420","","","0.7107","Mo","","","","","","","","","","","","","","","","","has coordinates","278324","2022-10-03","14:41:53",""
"2100745","11.3","0.01","6.34","0.01","12.23","0.01","90","","102.4","0.1","90","","855.7","1.7","","","","","","","","","","","","4","P 1 c 1","P -2yc","","","","","- C4 H8 N6 O5 -","- C4 H8 N6 O5 -","- C16 H32 N24 O20 -","4","2","LI0078","Pickering, M.; Rylance, J.; Small, R. W. H.; Stubley, D.","The ordered and disordered phases of three unsymmetrical cyclic nitramines: (I), 1,3-dinitro-1,3-diazacyclohexane; (II), 1,3-dinitro-1,3-diazacycloheptane; (III), 1,5-dinitro-3-nitroso-1,3,5-triazacycloheptane","Acta Crystallographica Section B","1991","47","5","782","789","10.1107/S0108768191006420","","","0.7107","Mo","","","","","","","","","","","","","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2100746","14.489","0.009","4.763","0.004","19.156","0.016","90","","120.76","0.04","90","","1136","1.6","","","","","","","","","","","","4","P 1 21/c 1","-P 2ybc","","","","","- C32 H16 Co N8 -","- C32 H16 Co N8 -","- C64 H32 Co2 N16 -","2","0.5","AL0479","Reynolds, P. A.; Figgis, B. N.; Kucharski, E. S.; Mason, S. A.","Neutron diffraction at 115 K to 1.09 Å^{‒^1} from cobalt phthalocyanine","Acta Crystallographica Section B","1991","47","6","899","904","10.1107/S0108768191009230","","neutron","0.753","neutron","","","","","","","","","","","","","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2100747","10.048","0.008","5.382","0.002","17.525","0.013","90","","95.63","0.04","90","","943.2","1.1","","","","","","","","","","","","4","P 1 21/a 1","-P 2yab","","","","","- C11 H11 N O2 -","- C11 H11 N O2 -","- C44 H44 N4 O8 -","4","1","HA0069","Kojić-Prodić, B.; Nigović, B.; Tomić, S.; Ilić, N.; Magnus, V.; Giba, Z.; Konjević, R.; Duax, W. L.","Structural studies on 5-(<i>n</i>-alkyl)-substituted derivatives of the plant hormone indole-3-acetic acid","Acta Crystallographica Section B","1991","47","6","1010","1019","10.1107/S0108768191008996","","","0.71073","Mo","","","","","","","","","","","","","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2100748","41.986","0.013","7.954","0.002","6.347","0.002","90","","97.45","0.02","90","","2101.7","1.1","","","","","","","","","","","","4","C 1 2/c 1","-C 2yc","","","","","- C12 H13 N O2 -","- C12 H13 N O2 -","- C96 H104 N8 O16 -","8","1","HA0069","Kojić-Prodić, B.; Nigović, B.; Tomić, S.; Ilić, N.; Magnus, V.; Giba, Z.; Konjević, R.; Duax, W. L.","Structural studies on 5-(<i>n</i>-alkyl)-substituted derivatives of the plant hormone indole-3-acetic acid","Acta Crystallographica Section B","1991","47","6","1010","1019","10.1107/S0108768191008996","","","0.71073","Mo","","","","","","","","","","","","","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2100749","6.281","0.002","8.022","0.001","23.205","0.006","90","","91.26","0.01","90","","1168.9","0.5","","","","","","","","","","","","4","P 1 21/a 1","-P 2yab","","","","","- C13 H15 N O2 -","- C13 H15 N O2 -","- C52 H60 N4 O8 -","4","1","HA0069","Kojić-Prodić, B.; Nigović, B.; Tomić, S.; Ilić, N.; Magnus, V.; Giba, Z.; Konjević, R.; Duax, W. L.","Structural studies on 5-(<i>n</i>-alkyl)-substituted derivatives of the plant hormone indole-3-acetic acid","Acta Crystallographica Section B","1991","47","6","1010","1019","10.1107/S0108768191008996","","","0.71073","Mo","","","","","","","","","","","","","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2100750","6.332","0.006","8.116","0.004","24.92","0.02","90","","93.33","0.04","90","","1278.5","1.7","","","","","","","","","","","","4","P 1 21/a 1","-P 2yab","","","","","- C14 H17 N O2 -","- C14 H17 N O2 -","- C56 H68 N4 O8 -","4","1","HA0069","Kojić-Prodić, B.; Nigović, B.; Tomić, S.; Ilić, N.; Magnus, V.; Giba, Z.; Konjević, R.; Duax, W. L.","Structural studies on 5-(<i>n</i>-alkyl)-substituted derivatives of the plant hormone indole-3-acetic acid","Acta Crystallographica Section B","1991","47","6","1010","1019","10.1107/S0108768191008996","","","0.71073","Mo","","","","","","","","","","","","","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2100751","3.9993","0.0005","3.9993","0.0005","17.283","0.002","90","","90","","90","","276.43","0.06","","","","","","","","","","","","2","I 4/m m m","-I 4 2","","","","","- Al3 Zr -","- Al3 Zr -","- Al12 Zr4 -","4","0.125","AB0236","Ma, Y.; Rømming, C.; Lebech, B.; Gjønnes, J.; Taftø, J.","Structure refinement of Al~3~Zr using single-crystal X-ray diffraction, powder neutron diffraction and CBED","Acta Crystallographica Section B","1992","48","1","11","16","10.1107/S0108768191010467","","","0.71069","Mo","","","","","","","","","","","","","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2100752","4.0065","0.0004","4.0065","0.0004","17.284","0.003","90","","90","","90","","277.44","0.06","","","","","","","","","","","","2","I 4/m m m","-I 4 2","","","","","- Al3 Zr -","- Al3 Zr -","- Al12 Zr4 -","4","0.125","AB0236","Ma, Y.; Rømming, C.; Lebech, B.; Gjønnes, J.; Taftø, J.","Structure refinement of Al~3~Zr using single-crystal X-ray diffraction, powder neutron diffraction and CBED","Acta Crystallographica Section B","1992","48","1","11","16","10.1107/S0108768191010467","","neutron","1.0867","neutron","","","","","","","","","","","","","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2100753","7.4013","0.0004","8.7563","0.0005","17.392","0.001","90","","90","","90","","1127.14","0.11","","","","","","","","","","","","4","P 21 21 21","P 2ac 2ab","","","","","- C10 H15 N3 O4 -","- C10 H15 N3 O4 -","- C40 H60 N12 O16 -","4","1","GE0271","De Winter, H. L.; De Ranter, C. J.; Blaton, N. M.; Peeters, O. M.; Van Aerschot, A.; Herdewijn, P.","1-(2,3-Dideoxy-<i>erythro</i>-β-<small>D</small>-hexopyranosyl)cytosine: an example of the conformational and stacking properties of pyranosyl pyrimidine nucleosides. A crystallographic and computational approach","Acta Crystallographica Section B","1992","48","1","95","103","10.1107/S0108768191010546","","","1.54178","Cu","","","","","","","","","","","","","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2100754","4.293","0.005","4.84","0.01","27.35","0.09","85.3","0.3","68.2","0.1","72.6","0.1","503","2","","","","","","","","","","","","2","P -1","-P 1","2","","","","- C20 H42 -","- C20 H42 -","- C20 H42 -","1","0.5","LI0091","Nyburg, S. C.; Gerson, A. R.","Crystallography of the even <i>n</i>-alkanes: structure of C~20~H~42~","Acta Crystallographica Section B","1992","48","1","103","106","10.1107/S0108768191011059","","","1.5418","Cu","","","","","","","","","","","","","","","","","has coordinates","278247","2022-09-28","15:09:32",""
"2100756","9.048","0.001","7.987","0.002","9.911","0.001","90","","92.13","0.01","90","","715.7","0.2","","","","","","","","","","","","4","I 1 2/c 1","-I 2yab","","","","","- Ba H2 I2 O7 -","- Ba H2 I2 O7 -","- Ba4 H8 I8 O28 -","4","0.5","AB0254","Kellersohn, T.; Lutz, H. D.; Vogt, T.; Delaplane, R. G.; Olovsson, I.","Structural instabilities of the trigonally coordinated water molecules in Ba(IO~3~)~2~.H~2~O and Pb(ClO~3~)~2~.H~2~O studied by X-ray and neutron diffraction at 25 and 295 K","Acta Crystallographica Section B","1992","48","2","166","172","10.1107/S0108768191013538","","neutron","1.27","neutron","","","","","","","","","","","","","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2100757","9.022","0.005","7.937","0.004","9.867","0.006","90","","92.18","0.05","90","","706","0.7","","","","","","","","","","","","4","I 1 2/c 1","-I 2yab","","","","","- Ba H2 I2 O7 -","- Ba H2 I2 O8 -","- Ba4 H8 I8 O32 -","4","0.5","AB0254","Kellersohn, T.; Lutz, H. D.; Vogt, T.; Delaplane, R. G.; Olovsson, I.","Structural instabilities of the trigonally coordinated water molecules in Ba(IO~3~)~2~.H~2~O and Pb(ClO~3~)~2~.H~2~O studied by X-ray and neutron diffraction at 25 and 295 K","Acta Crystallographica Section B","1992","48","2","166","172","10.1107/S0108768191013538","","","0.7107","Mo","","","","","","","","","","","","","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2100758","8.811","0.001","7.744","0.001","9.131","0.001","90","","93.13","0.01","90","","622.1","0.1","","","","","","","","","","","","4","I 1 2/c 1","-I 2yab","","","","","- Cl2 H2 O7 Pb -","- Cl2 H2 O7 Pb -","- Cl8 H8 O28 Pb4 -","4","0.5","AB0254","Kellersohn, T.; Lutz, H. D.; Vogt, T.; Delaplane, R. G.; Olovsson, I.","Structural instabilities of the trigonally coordinated water molecules in Ba(IO~3~)~2~.H~2~O and Pb(ClO~3~)~2~.H~2~O studied by X-ray and neutron diffraction at 25 and 295 K","Acta Crystallographica Section B","1992","48","2","166","172","10.1107/S0108768191013538","","neutron","1.238","neutron","","","","","","","","","","","","","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2100759","8.811","0.001","7.744","0.001","9.131","0.001","90","","93.13","0.01","90","","622.1","0.1","","","","","","","","","","","","4","I 1 2/c 1","-I 2yab","","","","","- Cl2 H2 O7 Pb -","- Cl2 H2 O7 Pb -","- Cl8 H8 O28 Pb4 -","4","0.5","AB0254","Kellersohn, T.; Lutz, H. D.; Vogt, T.; Delaplane, R. G.; Olovsson, I.","Structural instabilities of the trigonally coordinated water molecules in Ba(IO~3~)~2~.H~2~O and Pb(ClO~3~)~2~.H~2~O studied by X-ray and neutron diffraction at 25 and 295 K","Acta Crystallographica Section B","1992","48","2","166","172","10.1107/S0108768191013538","","neutron","1.238","neutron","","","","","","","","","","","","","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2100760","8.755","0.001","7.697","0.001","9.13","0.001","90","","93.45","0.01","90","","614.13","0.13","","","","","","","","","","","","4","I 1 2/c 1","-I 2yab","","","","","- Cl2 H2 O7 Pb -","- Cl2 H2 O7 Pb -","- Cl8 H8 O28 Pb4 -","4","0.5","AB0254","Kellersohn, T.; Lutz, H. D.; Vogt, T.; Delaplane, R. G.; Olovsson, I.","Structural instabilities of the trigonally coordinated water molecules in Ba(IO~3~)~2~.H~2~O and Pb(ClO~3~)~2~.H~2~O studied by X-ray and neutron diffraction at 25 and 295 K","Acta Crystallographica Section B","1992","48","2","166","172","10.1107/S0108768191013538","","neutron","1.215","neutron","","","","","","","","","","","","","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2100761","9.399","0.002","12.673","0.002","6.071","0.001","90","","107.13","0.01","90","","691.1","0.2","","","","","","","","","","","","5","P 1 21/a 1","-P 2yab","14","","","","- Cu D20 N2 O14 S2 -","- Cu D20 N2 O14 S2 -","- Cu2 D40 N4 O28 S4 -","2","0.5","AL0504","Figgis, B. N.; Khor, L.; Kucharski, E. S.; Reynolds, P. A.","Charge density around a Jahn-Teller-distorted site: (ND~4~)~2~Cu(SO~4~)~2~.6D~2~O at 85 K","Acta Crystallographica Section B","1992","48","2","144","151","10.1107/S010876819101323X","","","0.71069","Mo","","","","","","","","","","","","","","","","","has coordinates","208452","2020-10-21","18:00:00",""
"2100762","14.146","0.006","14.146","0.006","11.91","0.008","90","","90","","90","","2383","2","","","","","","","","","","","","4","I -4","","","","","","- C11 H19 Br O -","- C11 H19 Br O -","- C88 H152 Br8 O8 -","8","1","AL0506","Fallon, G. D.; Gatehouse, B. M.; Middleton, S.; Vanni, S. P.","Structure of the bromohydrin of an octahydronaphthalene derivative","Acta Crystallographica Section B","1992","48","2","227","230","10.1107/S0108768191013812","","","0.71073","Mo","","","","","","","","","","","","","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2100763","8.933","0.002","11.71","0.003","18.934","0.004","90","","90","","90","","1980.6","0.8","","","","","","","","","","","","5","P 21 21 21","P 2ac 2ab","","","","","- C20 H28 Cl N S -","- C20 H28 Cl N S -","- C80 H112 Cl4 N4 S4 -","4","1","CR0350","Karle, J. M.; Karle, I. L.; Gordon, R. K.; Chiang, P. K.","Relationship of three-dimensional structure of muscarinic antagonists to antimuscarinic activity: structure of thiodeacylaprophen hydrochloride","Acta Crystallographica Section B","1992","48","2","208","213","10.1107/S0108768191013149","","","1.54178","Cu","","","","","","","","","","","","","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2100764","10.36","0.005","12.169","0.005","12.488","0.004","95.14","0.1","108.49","0.12","114.69","0.05","1310.8","1.9","","","","","","","","","","","","4","P -1","-P 1","2","","","","- C15 H19 N O2 -","- C15 H19 N O2 -","- C60 H76 N4 O8 -","4","2","GE0284","Ianelli, S.; Nardelli, M.; Belletti, D.; Jamart-Gregoire, B.; Mouaddib, A.; Caubère, P.","Synthesis and structure of new bronchospasmolytic agents. I","Acta Crystallographica Section B","1992","48","2","178","185","10.1107/S0108768191011771","","","1.54056","Cu","","","","","","","","","","","","","","","","","has coordinates","208360","2020-10-21","18:00:00",""
"2100765","10.063","0.009","19.398","0.005","8.67","0.005","90","","110.56","0.01","90","","1584.6","1.7","","","","","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","","","- C17 H27 N O3 -","- C17